Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
Ali, Arif; Muslim, Mohd; Kamaal, Saima; Ahmed, Adeeba; Ahmad, Musheer; Shahid, M.; Khan, Jamal A.; Dege, Necmi; Javed, Saleem; Mashrai, Ashraf; Acta Crystallographica Section E 77 (2021) 755–758; doi:10.1107/S2056989021006435

data_2243859
_publ_section_title
;
 Crystal structure, Hirshfeld and electronic transition analysis of
 2-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid
;
_journal_coeditor_code           EX2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              755
_journal_page_last               758
_journal_paper_doi               10.1107/S2056989021006435
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C15 H12 N2 O2'
_chemical_formula_moiety         'C15 H12 N2 O2'
_chemical_formula_sum            'C15 H12 N2 O2'
_chemical_formula_weight         252.275
_chemical_name_systematic
;
2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]benzoic acid
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5690(8)
_cell_length_b                   12.7956(15)
_cell_length_c                   14.1278(16)
_cell_measurement_reflns_used    1209
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.91
_cell_volume                     1187.5(2)
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean X-ray
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18798
_diffrn_reflns_theta_full        25.0473
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             528.253
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.2397
_refine_diff_density_min         -0.2751
_refine_ls_goodness_of_fit_ref   1.0907
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0904
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0043
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                1759
_reflns_number_total             2095
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ex2044sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2243859
_cod_database_fobs_code 2243859