Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-(benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
Duruskari, Gulnara Sh.; Akkurt, Mehmet; Mammadova, Gunay Z.; Chyrka, Taras; Maharramov, Abel M.; Acta Crystallographica Section E 76 (2020) 427–431; doi:10.1107/S2056989020001899

data_2243298
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-(benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
;
_journal_coeditor_code           RZ5269
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              427
_journal_page_last               431
_journal_paper_doi               10.1107/S2056989020001899
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C16 H16 N3 S +, Br -'
_chemical_formula_moiety         'C16 H16 N3 S +, Br -'
_chemical_formula_sum            'C16 H16 Br N3 S'
_chemical_formula_weight         362.29
_chemical_name_systematic
;
(<i>E</i>)-3-(Benzylideneamino)-5-phenylthiazolidin-2-iminium bromide
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 93.910(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.138(8)
_cell_length_b                   8.336(5)
_cell_length_c                   15.872(9)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.76
_cell_volume                     1602.2(17)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.544
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3314
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0521P)^2^+1.4845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2742
_reflns_number_total             3314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5269sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1602.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243298
_cod_database_fobs_code          2243298
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.721
_shelx_hkl_checksum              88733
_shelx_res_checksum              60973