1-[2-Oxo-5-(trifluoromethoxy)indolin-3-ylidene]-4-[4-(trifluoromethyl)phenyl]thiosemicarbazide
Pervez, Humayun; Iqbal, Mohammad S.; Saira, Naveeda; Yaqub, Muhammad; Tahir, M. Nawaz; Acta Crystallographica Section E 66 (2010) o1749–; doi:10.1107/S1600536810023494

data_2226666
_publ_section_title
;
 1-[2-Oxo-5-(trifluoromethoxy)indolin-3-ylidene]-4-[4-(trifluoromethyl)phenyl]thiosemicarbazide
;
_journal_coeditor_code           SI2270
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1749
_journal_paper_doi               10.1107/S1600536810023494
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H10 F6 N4 O2 S'
_chemical_formula_moiety         'C17 H10 F6 N4 O2 S'
_chemical_formula_sum            'C17 H10 F6 N4 O2 S'
_chemical_formula_weight         448.35
_chemical_name_systematic
;
1-[2-Oxo-5-(trifluoromethoxy)indolin-3-ylidene]-4-[4-
(trifluoromethyl)phenyl]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                104.452(6)
_cell_angle_beta                 94.752(7)
_cell_angle_gamma                103.606(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5452(11)
_cell_length_b                   8.3177(13)
_cell_length_c                   16.048(2)
_cell_measurement_reflns_used    2191
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.59
_cell_volume                     937.1(2)
_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 8.2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13964
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.238
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3351
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.1774P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2191
_reflns_number_total             3351
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2270.cif
_cod_data_source_block           I
_cod_database_code               2226666
_cod_database_fobs_code          2226666