Supplementary Material (ESI) for Perkin Transactions This journal is © The Royal Society of Chemistry 2001 data_global ##################################################################### # AUTHOR AND PUBLICATION DATA # ##################################################################### _journal_coden_Cambridge 188 _audit_creation_date '12/03/01' _audit_creation_method 'ModiCIF v1.02' _audit_update_record ? _publ_contact_author ; Prof Lucedio Greci Dipartimento di Scienze dei Materiali e della Terra University of Ancona Via Brecce Bianche Ancona I-60131 ITALY ; _publ_contact_author_email 'GRECI@POPCSI.UNIAN.IT' _publ_section_title ; Radical Intermediates in the Indole Peroxidation ; _jounal_name_full 'J.C.S. Perkin Transactions 2' ######## Please note: paper submitted ########### loop_ _publ_author_name _publ_author_address 'Paola Astolfi' ; Dipartimento di Scienze dei Materiali e della Terra Universit\'a di Ancona Via Brecce Bianche I-60131 Ancona Italy ; 'Rabah Oumeddour' ; Dipartimento di Scienze dei Materiali e della Terra Universit\'a di Ancona Via Brecce Bianche I-60131 Ancona Italy ; 'Lucedio Greci' ; Dipartimento di Scienze dei Materiali e della Terra Universit\'a di Ancona Via Brecce Bianche I-60131 Ancona Italy ; 'Corrado Rizzoli' ; Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica, Chimica Fisica Viale delle Scienze 17/A Universit\'a di Parma I-43100 Parma Italy ; 'Paolo Sgarabotto' ; Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica, Chimica Fisica Viale delle Scienze 17/A Universit\'a di Parma I-43100 Parma Italy ; 'Giancarlo Marrosu' ; Dipartimento di Ingegneria Chimica Universit\'a di Roma La Sapienza Via Del Castro Laurenziano 7 I-00161 Roma Italy ; _publ_section_references ; Belletti, D., Cantoni, A. & Pasquinelli, G. (1993) Gestione on-line di diffrattometro a cristallo singolo Siemens AED con personal computer. Centro di Studio per la Strutturistica Diffrattometrica del C.N.R.,Parma. Internal report 1/93. Sheldrick, G.M. (1986). SHELX86, Programs for the solution of crystal structures. Univ. of Gottingen, Germany Sheldrick, G.M. (1993). SHELXL93, Program for the crystal structure refinement. Univ. of Gottingen, Germany Nardelli, M. (1983). PARST. A system of computer routines for calculating molecular parameters from the results of crystal structure analysis. Univ. of Parma, Italy ; _publ_section_explt_prep ; ; _publ_section_explt_refinement ; ; data_Compound 10a _database_code_CSD 163769 ##################################################################### # CHEMICAL INFORMATION # ##################################################################### _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H16 N2 O' _chemical_formula_weight 276.34 _chemical_melting_point ? _chemical_compound_source ? ##################################################################### # UNIT CELL INFORMATION # ##################################################################### _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.568(3) _cell_length_b 7.100(2) _cell_length_c 9.755(3) _cell_angle_alpha 93.28(3) _cell_angle_beta 106.67(4) _cell_angle_gamma 95.05(3) _cell_volume 695.9(4) _cell_formula_units_Z 2.00 _cell_measurement_temperature 295 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 25.0 _cell_measurement_theta_max 39.5 ##################################################################### # CRYSTAL INFORMATION # ##################################################################### _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.3189 _exptl_crystal_density_method not_measured _exptl_crystal_F_000 292.0 _exptl_special_details ; ? ; ##################################################################### # ABSORPTION CORRECTION # ##################################################################### _exptl_absorpt_coefficient_mu 0.6180 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min 0.951 _exptl_absorpt_correction_T_max 1.000 ##################################################################### # DATA COLLECTION # ##################################################################### _diffrn_ambient_temperature 295 _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focussealedtube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens AED' _diffrn_measurement_method 'theta/2theta' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.6 _diffrn_reflns_number 2637 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0674 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 4.39 _diffrn_reflns_theta_max 70.12 _reflns_number_total 2637 _reflns_number_observed 1549 _reflns_threshold_expression '>2 sigma(I)' ##################################################################### # COMPUTING PROGRAMS # ##################################################################### _computing_data_collection 'Belletti, Cantoni & Pasquinelli,1993' _computing_cell_refinement 'Belletti et al., 1993' _computing_data_reduction 'DIFAU (Belletti et al.)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXS-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material 'PARST (Nardelli, 1983)' ##################################################################### # REFINEMENT INFORMATION # ##################################################################### _refine_special_details ; Refinement on F^2^ for ALL reflections except for 227 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R factor obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment not_refined _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0058(3) _refine_ls_number_reflns 2410 _refine_ls_number_parameters 191 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_obs 0.0362 _refine_ls_wR_factor_all 0.0678 _refine_ls_wR_factor_obs 0.0589 _refine_ls_goodness_of_fit_all 0.898 _refine_ls_goodness_of_fit_obs 1.090 _refine_ls_restrained_S_all 0.948 _refine_ls_restrained_S_obs 1.090 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 0.141 _refine_diff_density_min -0.134 _refine_diff_density_rms 0.027 ##################################################################### # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # ##################################################################### loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_aniso_ratio _atom_site_occupancy # # R=Rmax./Rmin.=ratio of the maximum and minimum # principal axes of atomic displacement ellipsoids # # Table of coordinates # -------------------- # # atom x/a y/b z/c Ueq tmf calc att R #SOF O1 -0.1556(1) 0.6000(2) 0.1311(2) 0.0564(6) aniso . . 1.91 1.0000 N1 -0.1622(2) 0.0997(2) 0.0999(2) 0.0533(8) aniso . . 2.02 1.0000 N2 -0.5893(2) 0.2561(2) -0.0048(2) 0.0453(6) aniso . . 1.54 1.0000 C1 -0.2259(2) 0.2656(3) 0.0394(2) 0.0455(8) aniso . . 1.31 1.0000 C2 -0.1366(2) 0.4324(3) 0.1423(2) 0.0436(8) aniso . . 1.57 1.0000 C3 -0.0325(2) 0.3522(3) 0.2445(2) 0.0417(8) aniso . . 1.42 1.0000 C4 0.0704(2) 0.4378(3) 0.3612(2) 0.0482(8) aniso . . 1.38 1.0000 C5 0.1488(2) 0.3252(3) 0.4506(2) 0.0590(9) aniso . . 1.48 1.0000 C6 0.1248(2) 0.1258(3) 0.4226(3) 0.0627(11) aniso . . 1.96 1.0000 C7 0.0253(2) 0.0389(3) 0.3074(2) 0.0565(10) aniso . . 1.83 1.0000 C8 -0.0549(2) 0.1550(3) 0.2177(2) 0.0454(8) aniso . . 1.94 1.0000 C9 -0.2053(2) 0.2882(3) -0.1082(2) 0.0657(11) aniso . . 2.26 1.0000 C11 -0.4834(2) 0.2626(2) -0.0636(2) 0.0440(8) aniso . . 1.77 1.0000 C12 -0.3672(2) 0.2578(2) 0.0451(2) 0.0402(8) aniso . . 1.40 1.0000 C13 -0.4030(2) 0.2483(2) 0.1771(2) 0.0405(8) aniso . . 1.38 1.0000 C14 -0.3320(2) 0.2404(3) 0.3219(2) 0.0466(8) aniso . . 1.43 1.0000 C15 -0.4002(2) 0.2352(3) 0.4232(2) 0.0551(9) aniso . . 1.75 1.0000 C16 -0.5387(2) 0.2358(3) 0.3838(2) 0.0572(10) aniso . . 1.55 1.0000 C17 -0.6115(2) 0.2423(3) 0.2433(2) 0.0511(9) aniso . . 1.57 1.0000 C18 -0.5414(2) 0.2487(2) 0.1420(2) 0.0422(7) aniso . . 1.41 1.0000 C19 -0.5179(2) 0.2661(3) -0.2228(2) 0.0567(9) aniso . . 1.95 1.0000 H1 -0.20120(0) -0.03230(0) 0.08050(0) 0.0800(0) iso . . 1.00 1.0000 H2 -0.67600(0) 0.29080(0) -0.06440(0) 0.0800(0) iso . . 1.00 1.0000 H4 0.09130(0) 0.58760(0) 0.38470(0) 0.0800(0) iso . . 1.00 1.0000 H5 0.22720(0) 0.37030(0) 0.54290(0) 0.0800(0) iso . . 1.00 1.0000 H6 0.19120(0) 0.04480(0) 0.48410(0) 0.0800(0) iso . . 1.00 1.0000 H7 0.01210(0) -0.10540(0) 0.29060(0) 0.0800(0) iso . . 1.00 1.0000 H91 -0.09910(0) 0.28190(0) -0.09470(0) 0.0800(0) iso . . 1.00 1.0000 H92 -0.25920(0) 0.17770(0) -0.18400(0) 0.0800(0) iso . . 1.00 1.0000 H93 -0.23900(0) 0.43160(0) -0.15740(0) 0.0800(0) iso . . 1.00 1.0000 H14 -0.22650(0) 0.23710(0) 0.35380(0) 0.0800(0) iso . . 1.00 1.0000 H15 -0.34720(0) 0.24480(0) 0.53970(0) 0.0800(0) iso . . 1.00 1.0000 H16 -0.58150(0) 0.23580(0) 0.47770(0) 0.0800(0) iso . . 1.00 1.0000 H17 -0.71630(0) 0.24070(0) 0.19970(0) 0.0800(0) iso . . 1.00 1.0000 H191 -0.45910(0) 0.37220(0) -0.25600(0) 0.0800(0) iso . . 1.00 1.0000 H192 -0.49930(0) 0.13890(0) -0.26130(0) 0.0800(0) iso . . 1.00 1.0000 H193 -0.61920(0) 0.28190(0) -0.26540(0) 0.0800(0) iso . . 1.00 1.0000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 # #label U11 U22 U33 U23 U13 U12 # O1 0.0508(9) 0.0415(9) 0.0705(11) 0.0059(8) 0.0080(8) 0.0030(7) N1 0.0500(11) 0.0375(10) 0.0707(13) -0.0030(9) 0.0174(10) 0.0021(8) N2 0.0417(10) 0.0411(10) 0.0478(11) 0.0037(8) 0.0057(8) 0.0005(8) C1 0.0465(12) 0.0444(12) 0.0447(12) 0.0001(10) 0.0144(10) -0.0005(10) C2 0.0422(12) 0.0441(12) 0.0477(13) 0.0031(10) 0.0197(10) -0.0003(9) C3 0.0379(11) 0.0431(12) 0.0470(12) 0.0039(10) 0.0172(10) 0.0038(9) C4 0.0408(12) 0.0500(12) 0.0538(14) 0.0025(10) 0.0149(10) 0.0026(10) C5 0.0483(14) 0.0688(16) 0.0591(15) 0.0062(12) 0.0132(12) 0.0105(12) C6 0.0547(15) 0.0670(16) 0.0740(17) 0.0207(14) 0.0239(13) 0.0209(12) C7 0.0553(14) 0.0470(13) 0.0747(17) 0.0117(12) 0.0277(13) 0.0126(11) C8 0.0404(12) 0.0457(12) 0.0566(14) 0.0031(10) 0.0247(11) 0.0045(10) C9 0.0685(16) 0.0790(17) 0.0528(15) -0.0043(12) 0.0292(13) -0.0068(13) C11 0.0504(13) 0.0350(11) 0.0419(12) 0.0025(9) 0.0085(10) -0.0027(9) C12 0.0419(12) 0.0383(11) 0.0386(11) -0.0003(9) 0.0115(10) -0.0016(9) C13 0.0417(12) 0.0366(11) 0.0417(12) 0.0003(9) 0.0121(10) -0.0011(9) C14 0.0460(12) 0.0529(13) 0.0389(12) 0.0021(10) 0.0108(10) 0.0014(10) C15 0.0576(15) 0.0667(15) 0.0411(13) 0.0014(11) 0.0167(11) 0.0021(12) C16 0.0608(15) 0.0630(15) 0.0523(14) 0.0042(12) 0.0251(12) 0.0034(12) C17 0.0461(13) 0.0485(13) 0.0620(15) 0.0049(11) 0.0219(12) 0.0017(10) C18 0.0429(12) 0.0366(11) 0.0438(12) 0.0027(9) 0.0088(10) 0.0006(9) C19 0.0667(15) 0.0543(14) 0.0412(12) 0.0032(10) 0.0062(11) -0.0019(11) ##################################################################### # MOLECULAR GEOMETRY # ##################################################################### loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.230(3) yes N1 C1 1.477(3) yes N1 C8 1.372(3) yes N2 C11 1.395(3) yes N2 C18 1.381(3) yes C1 C2 1.557(3) yes C1 C9 1.532(3) yes C1 C12 1.507(3) yes C2 C3 1.440(3) yes C3 C4 1.394(3) yes C3 C8 1.396(3) yes C4 C5 1.367(3) yes C5 C6 1.413(3) yes C6 C7 1.370(3) yes C7 C8 1.394(3) yes C11 C12 1.378(3) yes C11 C19 1.492(3) yes C12 C13 1.446(3) yes C13 C14 1.404(3) yes C13 C18 1.404(3) yes C14 C15 1.380(3) yes C15 C16 1.403(3) yes C16 C17 1.372(3) yes C17 C18 1.395(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 N1 C8 110.9(2) yes C11 N2 C18 109.3(2) yes N1 C1 C12 111.4(2) yes N1 C1 C9 109.1(2) yes N1 C1 C2 101.7(2) yes C9 C1 C12 116.2(2) yes C2 C1 C12 111.1(2) yes C2 C1 C9 106.3(2) yes O1 C2 C1 123.6(2) yes C1 C2 C3 107.5(2) yes O1 C2 C3 128.9(2) yes C2 C3 C8 108.0(2) yes C2 C3 C4 130.9(2) yes C4 C3 C8 120.9(2) yes C3 C4 C5 118.9(2) yes C4 C5 C6 119.7(2) yes C5 C6 C7 122.4(2) yes C6 C7 C8 117.5(2) yes C3 C8 C7 120.7(2) yes N1 C8 C7 127.6(2) yes N1 C8 C3 111.7(2) yes N2 C11 C19 116.4(2) yes N2 C11 C12 108.8(2) yes C12 C11 C19 134.7(2) yes C1 C12 C11 130.0(2) yes C11 C12 C13 106.9(2) yes C1 C12 C13 123.2(2) yes C12 C13 C18 107.4(2) yes C12 C13 C14 134.7(2) yes C14 C13 C18 118.0(2) yes C13 C14 C15 119.1(2) yes C14 C15 C16 121.3(2) yes C15 C16 C17 121.3(2) yes C16 C17 C18 116.9(2) yes C13 C18 C17 123.5(2) yes N2 C18 C17 128.9(2) yes N2 C18 C13 107.7(2) yes #=END data_Compound 11a _database_code_CSD 163770 ##################################################################### # CHEMICAL INFORMATION # ##################################################################### _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H16 N2 O2' _chemical_formula_weight 292.34 _chemical_melting_point ? _chemical_compound_source ? ##################################################################### # UNIT CELL INFORMATION # ##################################################################### _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P21/N' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 6.155(3) _cell_length_b 20.219(5) _cell_length_c 6.556(2) _cell_angle_alpha 90.00(0) _cell_angle_beta 116.08(2) _cell_angle_gamma 90.00(0) _cell_volume 732.8(5) _cell_formula_units_Z 2.00 _cell_measurement_temperature 295 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 21.5 _cell_measurement_theta_max 35.0 ##################################################################### # CRYSTAL INFORMATION # ##################################################################### _exptl_crystal_description 'prism' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.3249 _exptl_crystal_density_method not_measured _exptl_crystal_F_000 308.0 _exptl_special_details ; ? ; ##################################################################### # ABSORPTION CORRECTION # ##################################################################### _exptl_absorpt_coefficient_mu 0.6668 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min 0.939 _exptl_absorpt_correction_T_max 1.000 ##################################################################### # DATA COLLECTION # ##################################################################### _diffrn_ambient_temperature 295 _diffrn_radiation_wavelength 1.54078 _diffrn_radiation_type ? _diffrn_radiation_source 'fine-focussealedtube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens AED' _diffrn_measurement_method 'theta/2theta' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.2 _diffrn_reflns_number 1501 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_sigmaI/netI 0.0103 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 4.37 _diffrn_reflns_theta_max 69.86 _reflns_number_total 1386 _reflns_number_observed 1255 _reflns_threshold_expression '>2 sigma(I)' ##################################################################### # COMPUTING PROGRAMS # ##################################################################### _computing_data_collection 'Belletti, Cantoni & Pasquinelli,1993' _computing_cell_refinement 'Belletti et al., 1993' _computing_data_reduction 'DIFAU (Belletti et al.)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXS-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material 'PARST (Nardelli, 1983)' ##################################################################### # REFINEMENT INFORMATION # ##################################################################### _refine_special_details ; Refinement on F^2^ for ALL reflections except for 24 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R factor obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.1429P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment not_refined _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0707(48) _refine_ls_number_reflns 1362 _refine_ls_number_parameters 101 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_obs 0.0421 _refine_ls_wR_factor_all 0.1367 _refine_ls_wR_factor_obs 0.1183 _refine_ls_goodness_of_fit_all 1.094 _refine_ls_goodness_of_fit_obs 1.121 _refine_ls_restrained_S_all 1.234 _refine_ls_restrained_S_obs 1.121 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 0.164 _refine_diff_density_min -0.186 _refine_diff_density_rms 0.037 ##################################################################### # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # ##################################################################### loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_aniso_ratio _atom_site_occupancy # # R=Rmax./Rmin.=ratio of the maximum and minimum # principal axes of atomic displacement ellipsoids # # Table of coordinates # -------------------- # # atom x/a y/b z/c Ueq tmf calc att R #SOF O1 0.2459(2) 0.0425(1) 0.2141(2) 0.0612(5) aniso . . 2.81 1.0000 N1 0.6647(2) 0.0785(1) -0.0056(2) 0.0448(5) aniso . . 1.72 1.0000 C1 0.4622(2) 0.0371(1) -0.0217(2) 0.0370(4) aniso . . 1.41 1.0000 C2 0.4095(2) 0.0633(1) 0.1739(2) 0.0423(5) aniso . . 1.40 1.0000 C3 0.5838(2) 0.1156(1) 0.2862(2) 0.0442(5) aniso . . 1.52 1.0000 C4 0.6158(3) 0.1559(1) 0.4715(3) 0.0575(7) aniso . . 2.24 1.0000 C5 0.7996(4) 0.2015(1) 0.5433(3) 0.0708(7) aniso . . 3.33 1.0000 C6 0.9496(3) 0.2065(1) 0.4342(3) 0.0710(7) aniso . . 4.11 1.0000 C7 0.9229(3) 0.1670(1) 0.2536(3) 0.0573(6) aniso . . 2.59 1.0000 C8 0.7339(2) 0.1207(1) 0.1765(2) 0.0434(5) aniso . . 1.81 1.0000 C9 0.2393(2) 0.0482(1) -0.2476(2) 0.0483(5) aniso . . 1.53 1.0000 H1 0.77150(0) 0.06100(0) -0.05230(0) 0.0800(0) iso . . 1.00 1.0000 H4 0.51200(0) 0.14960(0) 0.55460(0) 0.0800(0) iso . . 1.00 1.0000 H5 0.82700(0) 0.22870(0) 0.67630(0) 0.0800(0) iso . . 1.00 1.0000 H6 1.07510(0) 0.23800(0) 0.47600(0) 0.0800(0) iso . . 1.00 1.0000 H7 1.01920(0) 0.17000(0) 0.17230(0) 0.0800(0) iso . . 1.00 1.0000 H91 0.19670(0) 0.09300(0) -0.25370(0) 0.0800(0) iso . . 1.00 1.0000 H92 0.09790(0) 0.02430(0) -0.24770(0) 0.0800(0) iso . . 1.00 1.0000 H93 0.27360(0) 0.03570(0) -0.37460(0) 0.0800(0) iso . . 1.00 1.0000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 # #label U11 U22 U33 U23 U13 U12 # O1 0.0569(7) 0.0736(8) 0.0702(7) -0.0202(5) 0.0436(6) -0.0153(5) N1 0.0419(6) 0.0452(7) 0.0519(7) -0.0029(5) 0.0250(5) -0.0087(4) C1 0.0327(6) 0.0418(7) 0.0371(6) -0.0028(5) 0.0158(5) -0.0040(5) C2 0.0383(7) 0.0455(7) 0.0446(7) -0.0055(5) 0.0198(5) -0.0009(5) C3 0.0410(7) 0.0409(7) 0.0447(7) -0.0053(5) 0.0133(6) 0.0020(5) C4 0.0587(9) 0.0508(8) 0.0492(8) -0.0107(6) 0.0110(7) 0.0094(6) C5 0.0662(11) 0.0515(9) 0.0646(10) -0.0194(8) 0.0011(8) 0.0063(8) C6 0.0519(9) 0.0400(8) 0.0840(12) -0.0090(7) -0.0041(9) -0.0057(6) C7 0.0398(8) 0.0397(7) 0.0757(10) 0.0047(7) 0.0102(7) -0.0032(5) C8 0.0365(7) 0.0339(6) 0.0507(8) 0.0011(5) 0.0108(6) 0.0000(5) C9 0.0420(8) 0.0537(8) 0.0421(7) 0.0044(6) 0.0119(6) 0.0030(5) ##################################################################### # MOLECULAR GEOMETRY # ##################################################################### loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 1.222(2) yes N1 C1 1.466(2) yes N1 C8 1.374(2) yes C1 C2 1.548(2) yes C1 C9 1.530(2) yes C2 C3 1.455(2) yes C3 C4 1.403(3) yes C3 C8 1.402(2) yes C4 C5 1.372(3) yes C5 C6 1.398(4) yes C6 C7 1.377(3) yes C7 C8 1.403(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 N1 C8 110.3(1) yes N1 C1 C9 111.0(1) yes N1 C1 C2 103.1(1) yes C2 C1 C9 109.1(1) yes O1 C2 C1 123.6(2) yes C1 C2 C3 107.0(1) yes O1 C2 C3 129.4(2) yes C2 C3 C8 107.4(1) yes C2 C3 C4 130.7(2) yes C4 C3 C8 121.9(2) yes C3 C4 C5 117.9(2) yes C4 C5 C6 120.2(2) yes C5 C6 C7 122.8(2) yes C6 C7 C8 117.6(2) yes C3 C8 C7 119.6(1) yes N1 C8 C7 128.2(2) yes N1 C8 C3 112.2(2) yes #=END ### END FILE ###