2-[(2-Furylmethyl)sulfanyl]-1<i>H</i>-3,1-benzimidazol-3-ium chloride dihydrate
Sema Öztürk Yıldırım; Mehmet Akkurt; Nihat Şireci; Hasan Küçükbay; Canan Kazak; Acta Crystallographica Section E 63 (2007) o2433–o2433; doi:10.1107/S160053680701673X

data_2213177
_publ_section_title
;
 2-[(2-Furylmethyl)sulfanyl]-1<i>H</i>-3,1-benzimidazol-3-ium chloride
 dihydrate
;
_journal_coeditor_code           BT2335
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2433
_journal_page_last               o2433
_journal_paper_doi               10.1107/S160053680701673X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H11 N2 O S +, Cl -, 2H2 O'
_chemical_formula_moiety         'C12 H11 N2 O S +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C12 H15 Cl N2 O3 S'
_chemical_formula_weight         302.78
_chemical_name_systematic
;
2-[(2-furylmethyl)sulfanyl]-1H-3,1-benzimidazol-3-ium chloride dihydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.925(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0649(6)
_cell_length_b                   21.5994(17)
_cell_length_c                   9.5520(7)
_cell_measurement_reflns_used    12416
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.88
_cell_volume                     1443.7(2)
_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    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12197
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.0078(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                1882
_reflns_number_total             3158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2335.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213177
_cod_database_fobs_code          2213177