<i>N</i>-[(4-Amino-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
Fun, Hoong-Kun; Yeap, Chin Sing; Mange, Yatin; Isloor, Arun M.; Hegde, Chitrakar; Acta Crystallographica Section E 66 (2010) o2501–o2502; doi:10.1107/S1600536810035014

data_2227524
_publ_section_title
;
 <i>N</i>-[(4-Amino-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-3-yl)methyl]-4-methylbenzamide
;
_journal_coeditor_code           HB5629
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2501
_journal_page_last               o2502
_journal_paper_doi               10.1107/S1600536810035014
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H13 N5 O S'
_chemical_formula_moiety         'C11 H13 N5 O S'
_chemical_formula_sum            'C11 H13 N5 O S'
_chemical_formula_weight         263.32
_chemical_name_systematic
;
<i>N</i>-[(4-Amino-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-
3-yl)methyl]-4-methylbenzamide
;
_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                 104.9230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.81480(10)
_cell_length_b                   8.67020(10)
_cell_length_c                   9.85340(10)
_cell_measurement_reflns_used    6908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.75
_cell_volume                     1222.96(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15018
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0404P)^2^+0.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3142
_reflns_number_total             3555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5629.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227524
_cod_database_fobs_code          2227524