#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003294.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003294 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 507 _journal_page_last 509 _publ_section_title ; Nimesulide ; _chemical_formula_sum 'C13 H12 N2 O5 S' _chemical_formula_analytical 'C13 H12 N2 O5 S' _chemical_formula_weight 308.31 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 33.657(3) _cell_length_b 5.1305(3) _cell_length_c 16.0816(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.368(8) _cell_angle_gamma 90.00 _cell_volume 2774.5(3) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54180 _cell_measurement_reflns_used 36 _cell_measurement_theta_min 28.31 _cell_measurement_theta_max 32.35 _exptl_absorpt_coefficient_mu 2.310 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.27 _exptl_crystal_colour colourless _chemical_compound_source 'Therabel Research, Bruxelles' _diffrn_measurement_device 'Stoe-Siemens AED 4-circle diffractometer' _diffrn_measurement_method '\w-scan' _exptl_absorpt_correction_type semi-empiric _exptl_absorpt_correction_T_min 0.6396 _exptl_absorpt_correction_T_max 0.7461 _diffrn_reflns_number 1999 _reflns_number_total 1910 _reflns_number_observed 1355 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0201 _diffrn_reflns_theta_max 57.52 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0401 _refine_ls_wR_factor_obs 0.1146 _refine_ls_wR_factor_all 0.1325 _refine_ls_goodness_of_fit_obs 1.248 _refine_ls_goodness_of_fit_all 1.088 _refine_ls_number_reflns 1908 _refine_ls_number_parameters 194 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^) + (0.0776P)^2^ + 0.0512P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.008 _refine_diff_density_max 0.221 _refine_diff_density_min -0.211 _refine_ls_extinction_method 'F~c~^*^ = kF~c~[1 + 0.001(F~c~)^2^\l^3^/sin(2\q)' _refine_ls_extinction_coef 0.0016(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3331 0.556 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1 0.48964(10) 0.6862(7) 0.1404(2) 0.0619(9) H1A 1 0.4786(3) 0.8099(18) 0.1779(9) 0.074(6) H1B 1 0.4935(4) 0.7685(23) 0.0878(3) 0.074(6) H1C 1 0.5147(2) 0.6246(8) 0.1633(11) 0.074(6) C2 1 0.40549(8) 0.7137(6) 0.0321(2) 0.0464(7) C3 1 0.42703(9) 0.7117(6) -0.0388(2) 0.0563(8) H3 1 0.44798(9) 0.5950(6) -0.0433(2) 0.088(4) C4 1 0.41775(9) 0.8823(7) -0.1037(2) 0.0582(8) H4 1 0.43224(9) 0.8813(7) -0.1517(2) 0.088(4) C5 1 0.38691(9) 1.0515(6) -0.0955(2) 0.0519(8) C6 1 0.36387(9) 1.0571(7) -0.0264(2) 0.0576(8) H6 1 0.34273(9) 1.1728(7) -0.0228(2) 0.088(4) C7 1 0.37342(8) 0.8849(6) 0.0370(2) 0.0531(8) C8 1 0.32013(9) 1.0199(7) 0.1220(2) 0.0580(9) C9 1 0.28473(11) 0.9546(8) 0.0824(2) 0.0711(10) H9 1 0.28325(11) 0.8162(8) 0.0450(2) 0.088(4) C10 1 0.25139(10) 1.0975(8) 0.0990(2) 0.0769(11) H10 1 0.22710(10) 1.0566(8) 0.0725(2) 0.088(4) C11 1 0.25387(11) 1.2985(8) 0.1542(2) 0.0752(10) H11 1 0.23135(11) 1.3956(8) 0.1650(2) 0.088(4) C12 1 0.28944(12) 1.3575(8) 0.1935(2) 0.0802(11) H12 1 0.29090(12) 1.4949(8) 0.2312(2) 0.088(4) C13 1 0.32284(10) 1.2184(7) 0.1784(2) 0.0686(10) H13 1 0.34694(10) 1.2578(7) 0.2058(2) 0.088(4) N1 1 0.41351(7) 0.5527(5) 0.10176(14) 0.0549(7) H1 1 0.4000 0.5946 0.1519 0.088(4) N2 1 0.37749(9) 1.2385(6) -0.1622(2) 0.0642(7) O1 1 0.46955(6) 0.2742(4) 0.05712(13) 0.0620(6) O2 1 0.45181(7) 0.2970(5) 0.20453(13) 0.0689(7) O3 1 0.40020(8) 1.2561(6) -0.21917(14) 0.0851(8) O4 1 0.34810(8) 1.3751(7) -0.1574(2) 0.1036(11) O5 1 0.35423(7) 0.8698(5) 0.11083(13) 0.0793(8) S1 1 0.45701(2) 0.42371(14) 0.12648(4) 0.0511(3) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 0.069(2) 0.002(2) -0.001(2) 0.059(2) 0.001(2) 0.057(2) C2 0.0465(15) 0.0025(14) 0.0049(12) 0.049(2) -0.0016(14) 0.044(2) C3 0.059(2) 0.010(2) 0.0118(14) 0.064(2) -0.002(2) 0.047(2) C4 0.061(2) 0.001(2) 0.0105(13) 0.074(2) 0.004(2) 0.040(2) C5 0.054(2) -0.006(2) -0.0008(13) 0.060(2) 0.007(2) 0.042(2) C6 0.051(2) 0.006(2) 0.0049(14) 0.065(2) 0.007(2) 0.057(2) C7 0.051(2) 0.004(2) 0.0105(13) 0.068(2) 0.005(2) 0.041(2) C8 0.054(2) 0.016(2) 0.0198(15) 0.070(2) 0.012(2) 0.052(2) C9 0.075(2) 0.012(2) -0.002(2) 0.078(2) -0.015(2) 0.060(2) C10 0.055(2) 0.009(2) 0.000(2) 0.093(3) -0.001(2) 0.082(2) C11 0.068(2) 0.017(2) 0.027(2) 0.075(3) 0.007(2) 0.085(2) C12 0.081(3) 0.002(2) 0.017(2) 0.074(3) -0.021(2) 0.086(3) C13 0.058(2) -0.008(2) 0.009(2) 0.077(2) -0.003(2) 0.072(2) N1 0.0538(14) 0.0120(13) 0.0133(11) 0.064(2) 0.0088(13) 0.0481(14) N2 0.060(2) -0.006(2) -0.0037(13) 0.079(2) 0.017(2) 0.053(2) O1 0.0736(14) 0.0121(11) 0.0166(11) 0.0514(13) -0.0078(11) 0.0620(13) O2 0.0809(14) 0.0150(12) 0.0189(11) 0.072(2) 0.0250(12) 0.0550(13) O3 0.101(2) -0.001(2) 0.0157(13) 0.101(2) 0.0238(14) 0.0549(14) O4 0.075(2) 0.024(2) 0.0057(15) 0.134(3) 0.059(2) 0.102(2) O5 0.0745(14) 0.0422(15) 0.0244(11) 0.111(2) 0.0238(14) 0.0546(13) S1 0.0578(5) 0.0094(4) 0.0102(3) 0.0480(5) 0.0052(4) 0.0483(5) _cod_database_code 2003294