The structures of benzimidazole derivatives and their potential as tuberculostatics
Główka, Marek L.; Kałużyńska, Sylwia; Krause, Malwina; Gobis, Katarzyna; Foks, Henryk; Szczesio, Małgorzata; Olczak, Andrzej; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618014675

data_2021360
_publ_section_title
;
 The structures of benzimidazole derivatives and their potential as
 tuberculostatics
;
_journal_coeditor_code           FP3059
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618014675
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C17 H16 N2, 0.5(C H4 O)'
_chemical_formula_moiety         'C17 H16 N2, 0.5(C H4 O)'
_chemical_formula_sum            'C17.5 H18 N2 O0.5'
_chemical_formula_weight         264.31
_chemical_name_systematic
;
5,6-Dimethyl-2-phenylethylbenzo[<i>d</i>]imidazole
methanol hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.095(3)
_cell_length_b                   9.2984(19)
_cell_length_c                   23.685(5)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      3.7330
_cell_volume                     2877.1(11)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.786
_diffrn_reflns_theta_min         3.741
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.218
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.252
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 591 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1084P)^2^+0.1424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                3033
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3059sup1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;

2019-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C17 H16 N2), C H4 O'
_cod_original_formula_iupac      '2C17 H16 N2, C H4 O'
_cod_original_formula_sum        'C35 H36 N4 O'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     528.63
_cod_database_code               2021360
_cod_database_fobs_code          2021360
_shelx_hkl_checksum              76566
_shelx_res_checksum              37139
_shelxl_version_number           2.014