2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Yousif, Emad; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 4 (2019) x190240–; doi:10.1107/S2414314619002402

data_1550647
_publ_section_title
;
 2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
;
_journal_coeditor_code           HB4287
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190240
_journal_paper_doi               10.1107/S2414314619002402
_journal_volume                  4
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C28 H23 F N6 S'
_chemical_formula_moiety         'C28 H23 F N6 S'
_chemical_formula_sum            'C28 H23 F N6 S'
_chemical_formula_weight         494.58
_chemical_name_systematic
2-[5-(4-Fluorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)thiazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4930(7)
_cell_length_b                   13.8065(10)
_cell_length_c                   27.539(2)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5660
_cell_measurement_theta_min      4.5160
_cell_volume                     2468.8(4)
_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 and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
<i>CHEMDRAW Ultra</i> (Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.856
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.903
_diffrn_reflns_theta_min         3.467
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0443P)^2^+0.4094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3616
_reflns_number_total             5824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4287sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2468.7(4)
_cod_database_code               1550647
_cod_database_fobs_code          1550647
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              31251
_shelx_res_checksum              79333