Celecoxib, a COX-II inhibitor
Vasu Dev, R.; Shashi Rekha, K.; Vyas, K.; Mohanti, S. B.; Rajender Kumar, P.; Om Reddy, G.; Acta Crystallographica Section C 55 (1999) –; doi:10.1107/S0108270199098200

data_2009313
_publ_section_title
;
 Celecoxib, a COX-II inhibitor
;
_journal_coeditor_code           QA0186
_journal_data_validation_number  IUC9900161
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_paper_doi               10.1107/S0108270199098200
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C17 H14 F3 N3 O2 S'
_chemical_formula_sum            'C17 H14 F3 N3 O2 S'
_chemical_formula_weight         381.37
_chemical_name_common            Celecoxib
_chemical_name_systematic
;
4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.62(7)
_cell_angle_beta                 100.65(6)
_cell_angle_gamma                95.95(4)
_cell_formula_units_Z            2
_cell_length_a                   10.136(5)
_cell_length_b                   16.778(6)
_cell_length_c                   5.066(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      20.6
_cell_volume                     831.9(11)
_computing_cell_refinement       'MSC/AFC diffractometer control software'
_computing_data_collection       'MSC/AFC diffractometer control software'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.08229
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3330
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        1.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.746
_refine_ls_goodness_of_fit_ref   1.881
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.096
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                2435
_reflns_number_total             3011
_reflns_threshold_expression     I>0.70\s(I)
_cod_data_source_file            qa0186.cif
_cod_data_source_block           I
_cod_original_cell_volume        832.0(10)
_cod_database_code               2009313