4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180036–; doi:10.1107/S2414314618000366

data_1548671
_publ_section_title
;
 4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
;
_journal_coeditor_code           XU4033
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180036
_journal_paper_doi               10.1107/S2414314618000366
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C37 H28 Br Cl N8 S'
_chemical_formula_moiety         'C37 H28 Br Cl N8 S'
_chemical_formula_sum            'C37 H28 Br Cl N8 S'
_chemical_formula_weight         732.09
_chemical_name_systematic
4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.198(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4220(7)
_cell_length_b                   13.4232(5)
_cell_length_c                   23.8943(14)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8850
_cell_measurement_theta_min      3.5360
_cell_volume                     3342.7(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_device_type  'Agilent 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  0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.927
_diffrn_reflns_theta_min         2.974
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.953
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0663P)^2^+2.0474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                3958
_reflns_number_total             7792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1548671
_cod_database_fobs_code          1548671
_shelx_estimated_absorpt_t_min   0.590
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              84491
_shelx_res_checksum              66801
_shelxl_version_number           .2013