1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole
Abdireymov, K. B.; Mukhamedov, N. S.; Okmanov, R. Ya.; Ayimbetov, M. J.; Shakhidoyatov, Kh. M.; Acta Crystallographica Section E 67 (2011) o709–; doi:10.1107/S1600536811005551

data_2229352
_publ_section_title
;
 1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           CV5052
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o709
_journal_paper_doi               10.1107/S1600536811005551
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H18 N2 O2 S'
_chemical_formula_moiety         'C17 H18 N2 O2 S'
_chemical_formula_sum            'C17 H18 N2 O2 S'
_chemical_formula_weight         314.39
_chemical_melting_point          395.0(10)
_chemical_name_systematic
;
1-[(4-<i>tert</i>-Butylphenyl)sulfonyl]-1<i>H</i>-benzimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.142(2)
_cell_length_b                   8.8940(18)
_cell_length_c                   15.324(3)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1643.3(5)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1997)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Stoe STADI4 4-circle-diffractometer D092'
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method
;
Scan width (omega) = 1.56 - 1.80, scan ratio 2theta:omega = 1.00
I(Net) and sigma(I) calculated according to Blessing (1987)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2727
_diffrn_reflns_theta_full        60.03
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         4.40
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.6704
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       0.0054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0478P)^2^+1.1618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1813
_reflns_number_total             2429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5052.cif
_cod_data_source_block           I
_cod_original_cell_volume        1643.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229352
_cod_database_fobs_code          2229352