#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003797.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003797 loop_ _publ_author_name 'G\/l\'owka, M. L.' 'Olubek, Z.' 'Olczak, A.' _publ_section_title ; 3-Nitro-N-phenyl-4-(phenylamino)benzenesulfonamide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1639 _journal_page_last 1641 _journal_paper_doi 10.1107/S0108270195001776 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C18 H15 N3 O4 S1' _chemical_formula_sum 'C18 H15 N3 O4 S' _chemical_formula_weight 369.4(1) _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source 'SHELXTL (Sheldrick, 1990)' _cell_angle_alpha 90 _cell_angle_beta 98.33(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.869(1) _cell_length_b 21.561(3) _cell_length_c 9.014(1) _cell_measurement_reflns_used 32 _cell_measurement_temperature 293 _cell_measurement_theta_max 25 _cell_measurement_theta_min 20 _cell_volume 1705.5(4) _diffrn_measurement_device KM-4 _diffrn_measurement_method \w/2\q _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 3708 _diffrn_reflns_theta_max 81 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.905 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.439 _exptl_crystal_description prism _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.216 _refine_diff_density_min -0.245 _refine_ls_extinction_coef 0.008(1) _refine_ls_extinction_method 'secondary (Larson, 1967)' _refine_ls_goodness_of_fit_obs 1.072 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 296 _refine_ls_number_reflns 2491 _refine_ls_R_factor_obs 0.039 _refine_ls_shift/esd_max 0.012 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.00273F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.062 _reflns_number_observed 2491 _reflns_number_total 2930 _reflns_observed_criterion '[I>6\s(I)]' _[local]_cod_data_source_file ka1106.cif _[local]_cod_data_source_block ka1106a _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'C18 H15 N3 O4 S1' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00273F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.00273F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2003797 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .2922(3) .47960(10) .8877(2) .039(1) C(2) .4189(3) .46147(9) .8285(2) .037(1) C(3) .4937(3) .50356(9) .7467(2) .036(1) C(4) .4403(3) .56504(9) .7198(2) .038(1) C(5) .3144(3) .58221(10) .7897(3) .046(1) C(6) .2411(3) .54120(11) .8690(3) .047(1) S(11) .1870(1) .42630(3) .9762(1) .042(1) O(11) .1271(2) .45708(9) 1.0962(2) .056(1) O(12) .2767(2) .37153(8) 1.0067(2) .054(1) N(11) .0371(2) .40813(9) .8545(2) .044(1) C(11) .0619(3) .38312(11) .7123(3) .044(1) C(12) .0306(4) .41854(12) .5845(3) .053(1) C(13) .0549(4) .39480(15) .4473(3) .061(1) C(14) .1106(4) .33665(19) .4374(4) .081(1) C(15) .1419(6) .30144(20) .5650(4) .102(2) C(16) .1160(5) .32379(14) .7027(4) .079(1) N(3) .6266(2) .48093(8) .6893(2) .043(1) O(31) .6841(2) .43195(8) .7395(2) .062(1) O(32) .6793(2) .51120(8) .5926(2) .055(1) N(4) .5045(2) .60684(8) .6371(2) .047(1) C(41) .4526(3) .66991(10) .6182(3) .046(1) C(42) .3268(4) .68435(14) .5171(4) .070(1) C(43) .2770(5) .74507(16) .5026(5) .084(1) C(44) .3538(4) .79089(13) .5872(4) .074(1) C(45) .4774(5) .77641(13) .6890(5) .077(1) C(46) .5281(4) .71570(13) .7055(4) .064(1) H(2) .454(3) .4234(11) .844(3) .033(6) H(4) .590(2) .5958(16) .602(4) .078(11) H(5) .276(4) .6218(14) .771(3) .060(8) H(6) .140(4) .5546(13) .909(3) .056(8) H(11) -.034(2) .4378(10) .853(3) .054(8) H(12) -.007(4) .4582(14) .593(3) .057(8) H(13) .036(4) .4229(16) .344(4) .078(10) H(14) .123(4) .3203(17) .346(4) .086(11) H(15) .177(7) .2593(30) .544(7) .159(20) H(16) .143(5) .3012(20) .798(5) .112(14) H(42) .262(5) .6556(21) .477(5) .107(14) H(43) .178(5) .7511(19) .430(5) .092(11) H(44) .331(5) .8342(22) .575(5) .113(14) H(45) .535(6) .8065(22) .744(5) .115(15) H(46) .612(4) .7077(15) .780(4) .074(10) 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 C(11) N(11) S(11) 118.1(2) yes N(11) S(11) O(11) 105.10(10) yes N(11) S(11) O(12) 107.80(10) yes C(3) N(3) O(31) 118.4(2) yes C(3) N(3) O(32) 119.2(2) yes C(3) C(4) C(5) 115.9(2) yes C(4) N(4) C(41) 123.0(2) yes C(2) C(1) C(6) 119.5(2) no C(6) C(1) S(11) 119.5(2) no C(2) C(3) C(4) 121.7(2) no C(4) C(3) N(3) 121.8(2) no C(3) C(4) N(4) 124.2(2) no C(4) C(5) C(6) 122.3(2) no C(1) S(11) O(11) 108.70(10) no O(11) S(11) O(12) 119.60(10) no N(11) C(11) C(16) 120.4(2) no C(11) C(12) C(13) 120.3(3) no C(13) C(14) C(15) 119.2(4) no C(11) C(16) C(15) 119.2(3) no N(4) C(41) C(46) 119.3(2) no C(41) C(42) C(43) 119.8(3) no C(43) C(44) C(45) 119.9(3) no C(41) C(46) C(45) 119.6(3) no C(2) C(1) S(11) 120.9(2) no C(1) C(2) C(3) 120.0(2) no C(2) C(3) N(3) 116.5(2) no C(5) C(4) N(4) 119.8(2) no C(1) C(6) C(5) 120.4(2) no C(1) S(11) O(12) 108.20(10) no C(1) S(11) N(11) 106.60(10) no N(11) C(11) C(12) 120.0(2) no C(12) C(11) C(16) 119.6(2) no C(12) C(13) C(14) 120.4(3) no C(14) C(15) C(16) 121.3(4) no O(31) N(3) O(32) 122.3(2) no N(4) C(41) C(42) 120.7(2) no C(42) C(41) C(46) 120.0(2) no C(42) C(43) C(44) 120.3(3) no C(44) C(45) C(46) 120.5(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(11) N(11) 1.437(3) yes N(11) S(11) 1.643(2) yes S(11) O(11) 1.435(2) yes S(11) O(12) 1.428(2) yes S(11) C(1) 1.745(2) yes C(3) N(3) 1.439(3) yes N(3) O(31) 1.230(3) yes N(3) O(32) 1.233(3) yes C(4) N(4) 1.347(3) yes N(4) C(41) 1.438(3) yes C(1) C(2) 1.369(3) no C(3) C(4) 1.417(3) no C(4) C(5) 1.408(4) no C(5) C(6) 1.361(4) no C(11) C(16) 1.373(4) no C(13) C(14) 1.355(5) no C(15) C(16) 1.381(5) no C(41) C(42) 1.369(4) no C(42) C(43) 1.382(5) no C(44) C(45) 1.360(5) no C(1) C(6) 1.406(3) no C(2) C(3) 1.396(3) no C(11) C(12) 1.377(3) no C(12) C(13) 1.383(4) no C(14) C(15) 1.372(5) no C(41) C(46) 1.375(4) no C(43) C(44) 1.368(5) no C(45) C(46) 1.385(4) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C(11) N(11) S(11) C(1) 57.3(2) yes O(11) S(11) N(11) C(11) 172.6(2) yes O(12) S(11) N(11) C(11) -58.8(2) yes C(41) N(4) C(4) C(3) -176.7(2) yes C(4) C(3) N(3) O(31) 166.2(2) yes C(4) C(3) N(3) O(32) -13.4(3) yes C(2) C(3) N(3) O(31) -14.7(3) yes C(2) C(3) N(3) O(32) 165.7(2) yes