4-(5-Chloro-2-methylphenyl)-1-[2-oxo-5-(trifluoromethoxy)indolin-3-ylidene]thiosemicarbazide
Pervez, Humayun; Iqbal, Mohammad S.; Saira, Naveeda; Yaqub, Muhammad; Tahir, M. Nawaz; Acta Crystallographica Section E 66 (2010) o1169–o1170; doi:10.1107/S1600536810014650

data_2225766
_publ_section_title
;
 4-(5-Chloro-2-methylphenyl)-1-[2-oxo-5-(trifluoromethoxy)indolin-3-ylidene]thiosemicarbazide
;
_journal_coeditor_code           BQ2207
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1169
_journal_page_last               o1170
_journal_paper_doi               10.1107/S1600536810014650
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H12 Cl F3 N4 O2 S'
_chemical_formula_moiety         'C17 H12 Cl F3 N4 O2 S'
_chemical_formula_sum            'C17 H12 Cl F3 N4 O2 S'
_chemical_formula_weight         428.82
_chemical_name_systematic
;
4-(5-Chloro-2-methylphenyl)-1-[2-oxo-5-(trifluoromethoxy)indolin-3-
ylidene]thiosemicarbazide
;
_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                102.855(3)
_cell_angle_beta                 94.766(3)
_cell_angle_gamma                107.814(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5808(5)
_cell_length_b                   11.0262(5)
_cell_length_c                   17.1743(7)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.05
_cell_volume                     1834.96(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.80
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33611
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.357
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0588P)^2^+0.8346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3927
_reflns_number_total             6822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2207.cif
_cod_data_source_block           I
_cod_database_code               2225766
_cod_database_fobs_code          2225766