3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2<i>H</i>-chromen-2-one
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 4 (2019) x190170–; doi:10.1107/S2414314619001706

data_1550587
_publ_section_title
;
 3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2<i>H</i>-chromen-2-one
;
_journal_coeditor_code           HB4283
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190170
_journal_paper_doi               10.1107/S2414314619001706
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C27 H17 Cl F N3 O2 S'
_chemical_formula_moiety         'C27 H17 Cl F N3 O2 S'
_chemical_formula_sum            'C27 H17 Cl F N3 O2 S'
_chemical_formula_weight         501.95
_chemical_name_systematic
3-{2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazol-4-yl}-3,8a-dihydro-2<i>H</i>-chromen-2-one
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   7.9243(5)
_cell_length_b                   23.7112(9)
_cell_length_c                   24.9270(15)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.7810
_cell_measurement_theta_min      3.9690
_cell_volume                     4683.7(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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21351
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.944
_diffrn_reflns_theta_min         3.437
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.997
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.584
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/1 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0699P)^2^+1.7487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                3055
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4283sup1.cif
_cod_data_source_block           I
_cod_database_code               1550587
_cod_database_fobs_code          1550587
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              46719
_shelx_res_checksum              45316