3-[1-(3-Hydroxybenzyl)-1<i>H</i>-benzimidazol-2-yl]phenol dimethyl sulfoxide monosolvate
Quezada-Miriel, Magdalena; Avila-Sorrosa, Alcives; German-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 68 (2012) o3053–o3054; doi:10.1107/S1600536812040275

data_2236669
_publ_section_title
;
 3-[1-(3-Hydroxybenzyl)-1<i>H</i>-benzimidazol-2-yl]phenol dimethyl
 sulfoxide monosolvate
;
_journal_coeditor_code           TK5153
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3053
_journal_page_last               o3054
_journal_paper_doi               10.1107/S1600536812040275
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H16 N2 O2, C2 H6 O S'
_chemical_formula_moiety         'C20 H16 N2 O2, C2 H6 O S'
_chemical_formula_sum            'C22 H22 N2 O3 S'
_chemical_formula_weight         394.48
_chemical_name_systematic
;
3-[1-(3-Hydroxybenzyl)-1<i>H</i>-benzimidazol-2-yl]phenol dimethyl sulfoxide
monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.399(2)
_cell_angle_beta                 71.947(2)
_cell_angle_gamma                77.442(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8920(10)
_cell_length_b                   9.1951(10)
_cell_length_c                   13.1515(14)
_cell_measurement_reflns_used    4929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.46
_cell_volume                     997.81(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8327
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2912
_reflns_number_total             3656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5153.cif
_cod_data_source_block           I
_cod_database_code               2236669
_cod_database_fobs_code          2236669