(<i>Z</i>)-2-(5-Methyl-2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamide
Qasem Ali, Amna; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Salhin, Abdussalam; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o3476–o3477; doi:10.1107/S1600536811049154

data_2233066
_publ_section_title
;
 (<i>Z</i>)-2-(5-Methyl-2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamide
;
_journal_coeditor_code           ZS2160
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3476
_journal_page_last               o3477
_journal_paper_doi               10.1107/S1600536811049154
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H14 N4 O S'
_chemical_formula_moiety         'C16 H14 N4 O S'
_chemical_formula_sum            'C16 H14 N4 O S'
_chemical_formula_weight         310.37
_chemical_melting_point_gt       511.8
_chemical_melting_point_lt       512.3
_chemical_name_systematic
;
(<i>Z</i>)-2-(5-Methyl-2-oxoindolin-3-ylidene)-<i>N</i>-
phenylhydrazinecarbothioamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.105(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6875(3)
_cell_length_b                   17.9405(8)
_cell_length_c                   14.5658(6)
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      3.02
_cell_volume                     1485.97(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25266
_diffrn_reflns_theta_full        30.86
_diffrn_reflns_theta_max         30.86
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0440P)^2^+0.9076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3565
_reflns_number_total             4645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2160.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233066
_cod_database_fobs_code          2233066