2-[1-(2-Hydroxy-3-methoxybenzyl)-1<i>H</i>-benzimidazol-2-yl]-6-methoxyphenol methanol 1.13-solvate
Al-Douh, Mohammed H.; Osman, Hasnah; Hamid, Shafida A.; Kia, Reza; Fun, Hoong-Kun; Acta Crystallographica Section E 65 (2009) o925–o926; doi:10.1107/S1600536809011192

data_2221327
_publ_section_title
;2-[1-(2-Hydroxy-3-methoxybenzyl)-1<i>H</i>-benzimidazol-2-yl]-6-methoxyphenol
 methanol 1.13-solvate
;
_journal_coeditor_code           CV2535
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o925
_journal_page_last               o926
_journal_paper_doi               10.1107/S1600536809011192
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 N2 O4, 1.13C H4 O'
_chemical_formula_moiety         'C22 H20 N2 O4, 1.13(C H4 O)'
_chemical_formula_sum            'C23.13 H24.52 N2 O5.13'
_chemical_formula_weight         412.53
_chemical_name_systematic
;
2-[1-(2-Hydroxy-3-methoxybenzyl)-1<i>H</i>-benzimidazol-2-yl]-6-methoxyphenol
methanol 1.13-solvate
;
_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                 90.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.24510(10)
_cell_length_b                   11.1482(2)
_cell_length_c                   26.2046(5)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.92
_cell_volume                     2116.54(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18918
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             873
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0415P)^2^+1.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                3099
_reflns_number_total             3940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2535.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221327
_cod_database_fobs_code          2221327