5-Methoxy-1<i>H</i>-benzo[<i>d</i>]imidazole-2(3<i>H</i>)-thione
Odabaşoğlu, Mustafa; Büyükgüngör, Orhan; Narayana, B.; Vijeshi, A. M.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o3199–o3200; doi:10.1107/S1600536807027730

data_2214031
_publ_section_title
;
 5-Methoxy-1<i>H</i>-benzo[<i>d</i>]imidazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           AT2322
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3199
_journal_page_last               o3200
_journal_paper_doi               10.1107/S1600536807027730
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H8 N2 O S'
_chemical_formula_moiety         'C8 H8 N2 O S'
_chemical_formula_sum            'C8 H8 N2 O S'
_chemical_formula_weight         180.22
_chemical_name_systematic
;
5-Methoxy-1<i>H</i>-benzo[<i>d</i>]imidazole-2(3<i>H</i>)-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.316(8)
_cell_angle_beta                 114.148(8)
_cell_angle_gamma                118.516(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4922(8)
_cell_length_b                   7.6532(8)
_cell_length_c                   8.8403(9)
_cell_measurement_reflns_used    8166
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      3.13
_cell_volume                     393.47(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8166
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.384
_refine_ls_extinction_coef       0.081(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0648P)^2^+0.0705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                1445
_reflns_number_total             1545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2322.cif
_cod_data_source_block           I
_cod_database_code               2214031
_cod_database_fobs_code          2214031