Methyl (1<i>H</i>-benzimidazol-2-ylsulfanyl)acetate
Bibila Mayaya Bisseyou, Yvon; Adohi-Krou, A.; Zoakouma, Roger S. P.; Yao-Kakou, R. C. A.; Ebby, N'dédé; Acta Crystallographica Section E 63 (2007) o3987–o3987; doi:10.1107/S1600536807042572

data_2215398
_publ_section_title
;
 Methyl (1<i>H</i>-benzimidazol-2-ylsulfanyl)acetate
;
_journal_coeditor_code           CF2115
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3987
_journal_page_last               o3987
_journal_paper_doi               10.1107/S1600536807042572
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C10 H10 N2 O2 S'
_chemical_formula_moiety         'C10 H10 N2 O2 S'
_chemical_formula_sum            'C10 H10 N2 O2 S'
_chemical_formula_weight         222.27
_chemical_melting_point          393
_chemical_name_systematic
;
Methyl (1<i>H</i>-benzimidazol-2-ylsulfanyl)acetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 116.04(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.337(9)
_cell_length_b                   13.418(15)
_cell_length_c                   9.667(8)
_cell_measurement_reflns_used    10772
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1088(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and SORTAV (Blessing, 1995)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SORTAV'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10772
_diffrn_reflns_theta_full        27.375
_diffrn_reflns_theta_max         27.933
_diffrn_reflns_theta_min         3.036
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details 'Flack (1983), 1156 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.000164
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w
 =
[1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[349T~0~(x)+411T~1~(x)+249T~2~(x)+63.5T~3~(x)]
 where T~i~ are Chebychev polynomials and x = F~c~/F~max~ (Prince, 1982;
 Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0619
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2248
_reflns_number_total             2433
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C c '
_cod_database_code               2215398
_cod_database_fobs_code          2215398