5-[5-(4-Methoxyphenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl]-2-sulfamoylbenzyl propionate: a novel 1,5-diraylpyrazole class of COX-2 inhibitor
K. Vyas; A. Sivalakshmidevi; S. K. Singh; Y. Koteswar Rao; G. Om Reddy; Acta Crystallographica Section E 59 (2003) o1731–o1732; doi:10.1107/S160053680302275X

data_2202445
_publ_section_title
;5-[5-(4-Methoxyphenyl)-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl]-2-sulfamoylbenzyl
 propionate: a novel 1,5-diraylpyrazole class of COX-2 inhibitor
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1731
_journal_page_last               o1732
_journal_paper_doi               10.1107/S160053680302275X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C21 H20 F3 N3 O5 S'
_chemical_formula_moiety         'C21 H20 F3 N3 O5 S'
_chemical_formula_sum            'C21 H20 F3 N3 O5 S'
_chemical_formula_weight         483.46
_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                111.068(6)
_cell_angle_beta                 94.851(7)
_cell_angle_gamma                86.328(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4490(8)
_cell_length_b                   12.0126(8)
_cell_length_c                   9.2196(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      22.7
_cell_volume                     1075.31(16)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4902
_diffrn_reflns_theta_full        67.97
_diffrn_reflns_theta_max         67.97
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       42E1(2)
_refine_ls_extinction_method     'Larson (1970) (equation 22)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3854
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
weighting by Chebychev polynomial with 3 parameters
(Carruthers & Watkin, 1979): 232.809, 288.588, 57.8579
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3801
_reflns_number_total             3926
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            cf6287.cif
_cod_data_source_block           I
_cod_original_cell_volume        1075.3(2)
_cod_database_code               2202445