4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol-4-yl}benzonitrile
Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.; Acta Crystallographica Section E 66 (2010) o2286–o2287; doi:10.1107/S1600536810031405

data_2227769
_publ_section_title
;
 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol-4-yl}benzonitrile
;
_journal_coeditor_code           LH5111
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2286
_journal_page_last               o2287
_journal_paper_doi               10.1107/S1600536810031405
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H14 Cl F N4 S'
_chemical_formula_moiety         'C25 H14 Cl F N4 S'
_chemical_formula_sum            'C25 H14 Cl F N4 S'
_chemical_formula_weight         456.91
_chemical_name_systematic
;
4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol-
4-yl}benzonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.518(2)
_cell_angle_beta                 107.869(2)
_cell_angle_gamma                99.253(2)
_cell_formula_units_Z            4
_cell_length_a                   10.1412(9)
_cell_length_b                   15.0496(14)
_cell_length_c                   15.8890(14)
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.74
_cell_volume                     2144.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44680
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.5673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                9300
_reflns_number_total             12570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5111.cif
_cod_data_source_block           I
_cod_database_code               2227769
_cod_database_fobs_code          2227769