4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-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)-1,3-thiazole
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Khidre, Rizk E.; Mostafa, Mohamed S.; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180449–; doi:10.1107/S2414314618004492

data_1549131
_publ_section_title
;
 4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-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)-1,3-thiazole
;
_journal_coeditor_code           HB4219
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180449
_journal_paper_doi               10.1107/S2414314618004492
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C37 H28 Br2 N8 S'
_chemical_formula_moiety         'C37 H28 Br2 N8 S'
_chemical_formula_sum            'C37 H28 Br2 N8 S'
_chemical_formula_weight         776.55
_chemical_name_systematic
4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-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)-1,3-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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90.457(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3624(2)
_cell_length_b                   13.5082(3)
_cell_length_c                   24.0262(6)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0730
_cell_measurement_theta_min      3.6330
_cell_volume                     3363.02(13)
_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
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24126
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.359
_diffrn_reflns_theta_min         3.680
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0831P)^2^+2.1716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                5247
_reflns_number_total             6772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4219sup1.cif
_cod_data_source_block           I
_cod_database_code               1549131
_cod_database_fobs_code          1549131
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.836
_shelx_hkl_checksum              7022
_shelx_res_checksum              38527