2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-5-[(4-fluorophenyl)diazenyl]-4-methylthiazole
Alanazi, Saud A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; IUCrData 5 (2020) x200700–; doi:10.1107/S2414314620007002

data_1558159
_publ_section_title
;
 2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-5-[(4-fluorophenyl)diazenyl]-4-methylthiazole
;
_journal_coeditor_code           ZL4041
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x200700
_journal_paper_doi               10.1107/S2414314620007002
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C25 H18 Cl F2 N5 S'
_chemical_formula_moiety         'C25 H18 Cl F2 N5 S'
_chemical_formula_sum            'C25 H18 Cl F2 N5 S'
_chemical_formula_weight         493.95
_chemical_name_systematic
2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-5-[(4-fluorophenyl)diazenyl]-4-methylthiazole
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 92.891(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9376(6)
_cell_length_b                   13.1440(4)
_cell_length_c                   10.6399(4)
_cell_measurement_reflns_used    6505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8130
_cell_measurement_theta_min      3.5210
_cell_volume                     2365.72(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2001), WinGx (Farrugia,
2012)
;
_computing_publication_material
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2001), WinGx (Farrugia,
2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.847
_diffrn_reflns_theta_min         3.100
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.6409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3549
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558159
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              13065
_shelx_res_checksum              59822
_cod_database_fobs_code 1558159