Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-[(4-methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Duruskari, Gulnara Sh.; Khalilov, Ali N.; Mammadova, Gunay Z.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Maharramov, Abel M.; Acta Crystallographica Section E 76 (2020) 1694–1698; doi:10.1107/S2056989020012712

data_2243614
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 (<i>E</i>)-3-[(4-methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium
 bromide <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           JY2001
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1694
_journal_page_last               1698
_journal_paper_doi               10.1107/S2056989020012712
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H18 N3 S +, Br -, C3 H7 N O'
_chemical_formula_moiety         'C17 H18 N3 S +, Br -, C3 H7 N O'
_chemical_formula_sum            'C20 H25 Br N4 O S'
_chemical_formula_weight         449.41
_chemical_name_systematic
;
(<i>E</i>)-3-[(4-Methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
<i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.052(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4326(6)
_cell_length_b                   31.778(2)
_cell_length_c                   8.4680(6)
_cell_measurement_reflns_used    7783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.56
_cell_volume                     2131.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2020)'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT2014/5</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0759
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29638
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.661
_diffrn_reflns_theta_min         2.564
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.527
_refine_ls_extinction_coef       0.0081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2018/3</i> (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0236P)^2^+1.7903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2873
_reflns_number_total             4039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243614
_cod_database_fobs_code          2243614
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.822
_shelx_hkl_checksum              99949
_shelx_res_checksum              12735