2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 4 (2019) x190218–; doi:10.1107/S2414314619002189

data_1550646
_publ_section_title
;
 2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
;
_journal_coeditor_code           LH4044
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x190218
_journal_paper_doi               10.1107/S2414314619002189
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C25 H17 Cl F N3 S'
_chemical_formula_moiety         'C25 H17 Cl F N3 S'
_chemical_formula_sum            'C25 H17 Cl F N3 S'
_chemical_formula_weight         445.92
_chemical_name_systematic
2-[3-(4-Chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-8<i>H</i>-indeno[1,2-<i>d</i>]thiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.303(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6975(6)
_cell_length_b                   11.0671(5)
_cell_length_c                   16.5395(10)
_cell_measurement_reflns_used    5333
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.2980
_cell_measurement_theta_min      3.9490
_cell_volume                     2106.6(2)
_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
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21492
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.984
_diffrn_reflns_theta_min         3.348
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0434P)^2^+0.7878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3547
_reflns_number_total             5397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4044sup1.cif
_cod_data_source_block           I
_cod_database_code               1550646
_cod_database_fobs_code          1550646
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              1278
_shelx_res_checksum              32192