2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 69 (2013) o735–; doi:10.1107/S1600536813010039

data_2237993
_publ_section_title
;
 2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
;
_journal_coeditor_code           QM2094
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o735
_journal_paper_doi               10.1107/S1600536813010039
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C24 H17 Br F N3 S'
_chemical_formula_moiety         'C24 H17 Br F N3 S'
_chemical_formula_sum            'C24 H17 Br F N3 S'
_chemical_formula_weight         478.38
_chemical_name_systematic
2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.747(2)
_cell_length_b                   5.6695(13)
_cell_length_c                   14.280(3)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4973
_cell_measurement_theta_min      2.9269
_cell_volume                     1064.7(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7430
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.320
_refine_ls_abs_structure_details 'Flack (1983), 1440 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.022(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                1947
_reflns_number_total             4124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qm2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237993
_cod_database_fobs_code          2237993