(<i>Z</i>)-2-(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 68 (2012) o962–o963; doi:10.1107/S160053681200400X

data_2234450
_publ_section_title
;
 (<i>Z</i>)-2-(2-Oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamide
;
_journal_coeditor_code           WN2464
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o962
_journal_page_last               o963
_journal_paper_doi               10.1107/S160053681200400X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H12 N4 O S'
_chemical_formula_moiety         'C15 H12 N4 O S'
_chemical_formula_sum            'C15 H12 N4 O S'
_chemical_formula_weight         296.35
_chemical_melting_point_gt       510.2
_chemical_melting_point_lt       511.6
_chemical_name_systematic
;
(<i>Z</i>)-2-(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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.36740(10)
_cell_length_b                   15.4594(3)
_cell_length_c                   14.2199(3)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      3.00
_cell_volume                     1397.31(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15557
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0380P)^2^+0.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2985
_reflns_number_total             4159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2464.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2234450
_cod_database_fobs_code          2234450