Crystal structure and Hirshfeld surface analysis of a new benzimidazole compound, 3-{1-[(2-hy-droxyphen-yl)meth-yl]-1<i>H</i>-1,3-benzo-diazol-2-yl}phenol.
Bouhidel, Zakaria; Sahli, Kaouther; Cherouana, Aouatef; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 18–21; doi:10.1107/S2056989023010368

data_2022961
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a new benzimidazole
 compound,
 3-{1-[(2-hy-droxyphen-yl)meth-yl]-1<i>H</i>-1,3-benzo-diazol-2-yl}phenol.
;
_journal_coeditor_code           ZN2033
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              18
_journal_page_last               21
_journal_paper_doi               10.1107/S2056989023010368
_journal_volume                  80
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_iupac          'C20 H16 N2 O2'
_chemical_formula_moiety         'C20 H16 N2 O2'
_chemical_formula_sum            'C20 H16 N2 O2'
_chemical_formula_weight         316.35
_chemical_name_systematic
;
3-{1-[(2-Hydroxyphenyl)methyl]-1<i>H</i>-1,3-benzodiazol-2-yl}phenol
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 99.0670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6474(3)
_cell_length_b                   13.2429(3)
_cell_length_c                   11.4176(3)
_cell_measurement_reflns_used    33506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.121
_cell_measurement_theta_min      2.372
_cell_volume                     1589.79(7)
_computing_cell_refinement
;
COLLECT (Nonius, 1999)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
COLLECT (Nonius, 1999)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0563
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33506
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.121
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.1027P)^2^+0.1399P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                2866
_reflns_number_total             4650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2033sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022961.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022961