(<i>Z</i>)-2-(5-Chloro-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) o3141–o3142; doi:10.1107/S1600536811044199

data_2233063
_publ_section_title
;
 (<i>Z</i>)-2-(5-Chloro-2-oxoindolin-3-ylidene)-<i>N</i>-phenylhydrazinecarbothioamide
;
_journal_coeditor_code           ZS2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3141
_journal_page_last               o3142
_journal_paper_doi               10.1107/S1600536811044199
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H11 Cl N4 O S'
_chemical_formula_moiety         'C15 H11 Cl N4 O S'
_chemical_formula_sum            'C15 H11 Cl N4 O S'
_chemical_formula_weight         330.79
_chemical_melting_point_gt       521.3
_chemical_melting_point_lt       521.9
_chemical_name_systematic
;
(<i>Z</i>)-2-(5-Chloro-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                 91.262(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7117(2)
_cell_length_b                   17.9510(7)
_cell_length_c                   14.2455(5)
_cell_measurement_reflns_used    6388
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.27
_cell_volume                     1460.25(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15819
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0482P)^2^+0.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3424
_reflns_number_total             4183
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2150.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233063
_cod_database_fobs_code          2233063