Crystal structure of (Z)-2-(1-benzyl-2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide
Vimala, G.; Haribabu, J.; Karvembu, R.; Kumar, B. V. N. Phani; SubbiahPandi, A.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) o160–; doi:10.1107/S2056989015002248

data_2019849
_publ_section_title
;
 Crystal structure of
 (Z)-2-(1-benzyl-2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide
;
_journal_coeditor_code           SU5069
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              o160
_journal_paper_doi               10.1107/S2056989015002248
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C22 H18 N4 O S'
_chemical_formula_moiety         'C22 H18 N4 O S'
_chemical_formula_sum            'C22 H18 N4 O S'
_chemical_formula_weight         386.46
_chemical_name_systematic
(<i>Z</i>)-2-(1-Benzyl-2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazine-1-carbothioamide
_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                79.1210(10)
_cell_angle_beta                 88.628(2)
_cell_angle_gamma                81.8500(10)
_cell_formula_units_Z            8
_cell_length_a                   11.2426(3)
_cell_length_b                   11.4899(3)
_cell_length_c                   30.3720(9)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.28
_cell_volume                     3813.91(18)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            66921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.9364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.263
_refine_ls_extinction_coef       0.00065(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         13397
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          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^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                5697
_reflns_number_total             13397
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5069sup1.cif
_cod_data_source_block           I
_cod_database_code               2019849
_cod_database_fobs_code          2019849