5-Chloro-<i>N</i>-{4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl}-3-phenyl-1<i>H</i>-indole-2-carboxamide
Akkurt, Mehmet; Çelik, İsmail; Gürbüzel, Füsun Kazan; Özkırımlı, Sumru; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o2969–o2970; doi:10.1107/S1600536812039347

data_2236456
_publ_section_title
;
 5-Chloro-<i>N</i>-{4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl}-3-phenyl-1<i>H</i>-indole-2-carboxamide
;
_journal_coeditor_code           LH5532
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2969
_journal_page_last               o2970
_journal_paper_doi               10.1107/S1600536812039347
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H17 Cl F3 N3 O2 S'
_chemical_formula_moiety         'C25 H17 Cl F3 N3 O2 S'
_chemical_formula_sum            'C25 H17 Cl F3 N3 O2 S'
_chemical_formula_weight         515.94
_chemical_name_systematic
;
5-Chloro-<i>N</i>-{4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl}-\
3-phenyl-1<i>H</i>-indole-2-carboxamide
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.9020(6)
_cell_length_b                   22.9020(6)
_cell_length_c                   18.3260(6)
_cell_measurement_reflns_used    45035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      1.42
_cell_volume                     9612.0(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71781
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XRED-32; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.290
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1132P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                3054
_reflns_number_total             4968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5532.cif
_cod_data_source_block           I
_cod_original_cell_volume        9612.0(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2236456
_cod_database_fobs_code          2236456