(<i>Z</i>)-<i>N</i>-Methyl-2-(5-nitro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
Qasem Ali, Amna; Eltayeb, Naser Eltaher; Teoh, Siang Guan; Salhin, Abdussalam; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o953–o954; doi:10.1107/S1600536812001183

data_2234275
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-Methyl-2-(5-nitro-2-oxoindolin-3-ylidene)hydrazinecarbothioamide
;
_journal_coeditor_code           IS5048
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o953
_journal_page_last               o954
_journal_paper_doi               10.1107/S1600536812001183
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H9 N5 O3 S'
_chemical_formula_moiety         'C10 H9 N5 O3 S'
_chemical_formula_sum            'C10 H9 N5 O3 S'
_chemical_formula_weight         279.28
_chemical_melting_point_gt       579.8
_chemical_melting_point_lt       580.3
_chemical_name_systematic
;
(<i>Z</i>)-<i>N</i>-Methyl-2-(5-nitro-2-oxoindolin-3-
ylidene)hydrazinecarbothioamide
;
_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                 94.485(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6316(4)
_cell_length_b                   9.3157(8)
_cell_length_c                   26.458(2)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.68
_cell_volume                     1138.08(16)
_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(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10734
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0189P)^2^+1.8143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2177
_reflns_number_total             2710
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5048.cif
_cod_data_source_block           I
_cod_original_cell_volume        1138.09(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234275
_cod_database_fobs_code          2234275