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_2021361
_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 H17 N2 +, C2 H O4 -'
_chemical_formula_moiety         'C17 H17 N2 +, C2 H O4 -'
_chemical_formula_sum            'C19 H18 N2 O4'
_chemical_formula_weight         338.35
_chemical_name_systematic
;
(<i>E</i>)-5,6-Dimethyl-2-styryl-1<i>H</i>-benzo[<i>d</i>]imidazolium
hydrogen oxalate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 97.8415(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.56861(9)
_cell_length_b                   18.0016(3)
_cell_length_c                   17.1528(3)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.337
_cell_measurement_theta_min      5.185
_cell_volume                     1703.39(5)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2003)
;
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3349
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.258
_diffrn_reflns_theta_min         3.577
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.753578
_exptl_absorpt_correction_T_min  0.673359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2008b)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.748
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.3027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3124
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3059sup1.cif
_cod_data_source_block           2b
_cod_database_code               2021361
_cod_database_fobs_code          2021361
_shelx_estimated_absorpt_t_min   0.596
_shelx_estimated_absorpt_t_max   0.952
_shelx_hkl_checksum              54813
_shelx_res_checksum              16253
_shelxl_version_number           2.014