2-(1<i>H</i>-1,3-Benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone semicarbazone
N. Kiruthiga; S. Athimoolam; S. Saravanan; S. Muthusubramanian; S. Natarajan; Acta Crystallographica Section E 62 (2006) o3897–o3899; doi:10.1107/S1600536806031485

data_2210352
_publ_section_title
;
 2-(1<i>H</i>-1,3-Benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
 semicarbazone
;
_journal_coeditor_code           OB2042
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3897
_journal_page_last               o3899
_journal_paper_doi               10.1107/S1600536806031485
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 N5 O S'
_chemical_formula_moiety         'C17 H17 N5 O S'
_chemical_formula_sum            'C17 H17 N5 O S'
_chemical_formula_weight         339.43
_chemical_melting_point          445
_chemical_name_systematic
;
2-(1H-1,3-Benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone
semicarbazone
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.525(5)
_cell_length_b                   21.525(5)
_cell_length_c                   17.396(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      10.01
_cell_volume                     8060(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL/PC and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius MACH3 sealed-tube'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.1794
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4008
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      1.08(5)
_exptl_crystal_density_method
;
flotation in a mixture of xylene and carbon tetrachloride
;
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1015P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2107
_reflns_number_gt                1189
_reflns_number_total             3534
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        8060(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2210352
_cod_database_fobs_code          2210352