(<i>R</i>)-(+)-2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfinyl}-1<i>H</i>-benzimidazole
Naga Raju, Manne; Uday Kumar, Neelam; Kolla, Naveenkumar; Bandichhor, Rakeshwar; Vishweshwar, Peddy; Acta Crystallographica Section E 67 (2011) o2190–; doi:10.1107/S1600536811029990

data_2231108
_publ_section_title
;
 (<i>R</i>)-(+)-2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfinyl}-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           GW2104
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2190
_journal_paper_doi               10.1107/S1600536811029990
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H12 N4 O3 S'
_chemical_formula_moiety         'C14 H12 N4 O3 S'
_chemical_formula_sum            'C14 H12 N4 O3 S'
_chemical_formula_weight         316.33
_chemical_name_systematic
;
(<i>R</i>)-(+)-2-{[(3-Methyl-4-nitropyridin-2-yl)methyl]sulfinyl}-
1<i>H</i>-benzimidazole
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.697(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.7422(13)
_cell_length_b                   11.0505(15)
_cell_length_c                   8.2318(13)
_cell_measurement_reflns_used    4183
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     684.24(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)
;
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2006)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i> 2003)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i> 2005)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983), with 1292 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2752
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                2601
_reflns_number_total             2752
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            gw2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231108
_cod_database_fobs_code          2231108