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_2021359
_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          '2C17 H18 N2, H2 O'
_chemical_formula_moiety         '2(C17 H18 N2), H2 O'
_chemical_formula_sum            'C34 H38 N4 O'
_chemical_formula_weight         518.68
_chemical_name_systematic
;
5,6-Dimethyl-2-phenylethylbenzo[<i>d</i>]imidazole hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.9705(5)
_cell_angle_beta                 94.1047(5)
_cell_angle_gamma                90.9084(6)
_cell_formula_units_Z            4
_cell_length_a                   8.16850(10)
_cell_length_b                   11.4832(2)
_cell_length_c                   30.7638(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      72.159
_cell_measurement_theta_min      2.9245
_cell_volume                     2833.62(7)
_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      105(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \wscan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            42329
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.214
_diffrn_reflns_theta_min         2.925
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.732
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.233
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11147
_refine_ls_number_restraints     206
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0595P)^2^+0.9457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                9970
_reflns_number_total             11147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3059sup1.cif
_cod_data_source_block           1a
_cod_database_code               2021359
_cod_database_fobs_code          2021359
_shelx_hkl_checksum              59925
_shelx_res_checksum              6439