2-(1<i>H</i>-Benzimidazol-2-ylsulfanyl)butanoic acid
Langer, Vratislav; Mičová, Ju̇lia; Steiner, Bohumil; Koóš, Miroslav; Acta Crystallographica Section E 62 (2006) o2138–o2140; doi:10.1107/S1600536806015121

data_2209152
_publ_section_title
;
 2-(1<i>H</i>-Benzimidazol-2-ylsulfanyl)butanoic acid
;
_journal_coeditor_code           DN2032
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2138
_journal_page_last               o2140
_journal_paper_doi               10.1107/S1600536806015121
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H13 N2 O2 S'
_chemical_formula_moiety         'C11 H13 N2 O2 S'
_chemical_formula_sum            'C11 H13 N2 O2 S'
_chemical_formula_weight         236.29
_chemical_name_systematic
;
2-(1H-Benzimidazol-2-ylsulfanyl)butanoic acid
;
_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                 93.6450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.87500(10)
_cell_length_b                   12.55880(10)
_cell_length_c                   22.02100(10)
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.06
_cell_measurement_theta_min      1.85
_cell_volume                     2173.48(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33031
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0601P)^2^+0.6348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                5889
_reflns_number_total             7839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209152
_cod_database_fobs_code          2209152