Crystal structure of 4-[5-(4-fluorophenyl)-3-(4-hydroxyphenyl)-4,5-dihydropyrazol-1-yl] benzenesulfonamide, C21H18FN3O3S
Aydın, Abdullah; Bilginer, Sinan; Gul, Halise Inci; Akkurt, Mehmet; Mete, Ebru; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 81–83; doi:10.1515/ncrs-2015-0034

data_8106791
_publ_section_title
;
 Crystal structure of
 4-[5-(4-fluorophenyl)-3-(4-hydroxyphenyl)-4,5-dihydropyrazol-1-yl]
 benzenesulfonamide, C21H18FN3O3S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              81
_journal_page_last               83
_journal_paper_doi               10.1515/ncrs-2015-0034
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety
;
C21 H18 F1 N3 O3 S1
;
_chemical_formula_sum            'C21 H18 F N3 O3 S'
_chemical_formula_weight         411.44
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.841(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6665(3)
_cell_length_b                   5.7483(2)
_cell_length_c                   14.7695(4)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.54
_cell_volume                     961.72(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear [18]'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows [20]'
_computing_publication_material  'PLATON [21]'
_computing_structure_refinement  'SHELXL-2014 [19]'
_computing_structure_solution    'SHELXS-2014 [19]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23624
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details '[22], 1726 Friedel pairs'
_refine_ls_abs_structure_Flack   0.044(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0457P)^2^+0.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                4250
_reflns_number_total             4741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            suppl_ncrs-2015-0034_Suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C21 H18 F1 N3 O3 S1'
_cod_database_code               8106791
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n