Two polymorphs of afobazole from powder diffraction data
Chernyshev, Vladimir V.; Petkune, Sanita; Actins, Andris; Auzins, Raimonds; Davlyatshin, Dmitry I.; Nosyrev, Pavel V.; Velikodny, Yurii A.; Acta Crystallographica Section C 69 (2013) 299–302; doi:10.1107/S0108270113004502

data_2018831
_publ_section_title
;
 Two polymorphs of afobazole from powder diffraction data
;
_journal_coeditor_code           SF3190
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              299
_journal_page_last               302
_journal_paper_doi               10.1107/S0108270113004502
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H23 N3 O2 S 2+ , 2Cl -'
_chemical_formula_moiety         'C15 H23 N3 O2 S 2+, 2(Cl -)'
_chemical_formula_sum            'C15 H23 Cl2 N3 O2 S'
_chemical_formula_weight         380.33
_chemical_melting_point          482
_chemical_name_common            afobazole
_chemical_name_systematic
;
5-Ethoxy-2-[2-(morpholin-4-ium-4-yl)ethylsulfanyl]-1<i>H</i>-benzimidazol-3-ium
dichloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.225(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7910(11)
_cell_length_b                   18.2689(19)
_cell_length_c                   10.5687(12)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      44.995
_cell_measurement_theta_min      4.636
_cell_volume                     1840.3(4)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection
'G670 Imaging-Plate Guinier Camera Software (Huber, 2002)'
_computing_data_reduction
'G670 Imaging-Plate Guinier Camera Software (Huber, 2002)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
MRIA (Zlokazov & Chernyshev, 1992) and SHELXL97 (Sheldrick,
2008)
;
_computing_structure_refinement  'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_structure_solution
'simulated annealing (Zhukov <i>et al.</i>, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Huber G670 Guinier camera'
_diffrn_radiation_monochromator  'curved germanium(111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_pd_block_diffractogram_id       Form_IV_pattern
_pd_char_colour                  white
_pd_char_particle_morphology     prism
_pd_instr_location
;
Department of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        76.00
_pd_meas_2theta_range_min        4.00
_pd_meas_number_of_points        7201
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        76.00
_pd_proc_2theta_range_min        4.00
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
March--Dollase (Dollase, 1986); direction of preferred orientation
[001],
texture parameter <i>r</i> = 0.970(12)
;
_pd_proc_ls_profile_function
;
split-type pseudo-Voigt (Toraya, 1986); anisotropic line-broadening has
been
taken into account with nine varied parameters (Popa, 1998)
;
_pd_proc_ls_prof_R_factor        0.0234
_pd_proc_ls_prof_wR_expected     0.0118
_pd_proc_ls_prof_wR_factor       0.0302
_pd_proc_wavelength              1.54059
_pd_spec_mounting
;
thin layer in the specimen holder of the camera
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   'flat sheet'
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.552
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     137
_refine_ls_number_restraints     68
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sf3190.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018831