Nimesulide
Dupont, L.; Pirotte, B.; Masereel, B.; Delarge, J.; Geczy, J.; Acta Crystallographica Section C 51 (1995) 507–509; doi:10.1107/S0108270194010334

data_2003294
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Liege au Sart Tilman
           B-4000 Liege
           Belgium
;
_publ_section_title
;
 Nimesulide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              507
_journal_page_last               509
_journal_paper_doi               10.1107/S0108270194010334
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Therabel Research, Bruxelles'
_chemical_formula_analytical     'C13 H12 N2 O5 S'
_chemical_formula_sum            'C13 H12 N2 O5 S'
_chemical_formula_weight         308.31
_chemical_name_common            Nimesulide
_chemical_name_systematic
;
 4-nitro-2-phenoxymethanesulfonanilide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.368(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.657(3)
_cell_length_b                   5.1305(3)
_cell_length_c                   16.0816(10)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      28.31
_cell_volume                     2774.6(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1999
_diffrn_reflns_theta_max         57.52
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   semi-empiric
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.211
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1 + 0.001(F~c~)^2^\l^3^/sin(2\q)'
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.248
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_restrained_S_obs      1.248
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_obs          0.0401
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_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_wR_factor_all         0.1325
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          1355
_reflns_number_total             1910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1137.cif
_cod_data_source_block           sm0150
_cod_original_cell_volume        2774.5(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003294