Intermolecular interactions and disorder in six isostructural celecoxib solvates
Bond, Andrew D.; Sun, Changquan C.; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620008359

data_2022173
_publ_section_title
;
 Intermolecular interactions and disorder in six isostructural celecoxib
 solvates
;
_journal_coeditor_code           SK3751
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008359
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H14 F3 N3 O2 S, C5 H9 N O'
_chemical_formula_moiety         'C17 H14 F3 N3 O2 S, C5 H9 N O'
_chemical_formula_sum            'C22 H23 F3 N4 O3 S'
_chemical_formula_weight         480.50
_chemical_name_common
;
Celecoxib <i>N</i>-methyl-2-pyrrolidone monosolvate
;
_chemical_name_systematic
;
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
<i>N</i>-methylpyrrolidin-2-one monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 101.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9978(4)
_cell_length_b                   9.0896(3)
_cell_length_c                   21.9732(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.76
_cell_volume                     2349.36(14)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24378
_diffrn_reflns_theta_full        66.791
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_min         3.758
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.240
_refine_ls_extinction_coef       0.0093(5)
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+0.6367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                3112
_reflns_number_total             4146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3751sup1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022173
_cod_database_fobs_code          2022173
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              83356
_shelx_res_checksum              78290