Redetermination of the crystal structure of 2-oxo-1,3-thiazolidin-4-iminium chloride
Muthukumar, Manickam; Karthikeyan, Ammasai; Poovarasan, Madehswaran; Ruckmani, Vadivel; Rajaram, Dhanakotti; Jegan Jeniferc, Simson; Abdul Razak, Ibrahim; Acta Crystallographica Section E 75 (2019) 443–446; doi:10.1107/S2056989019003189

data_2242865
_publ_section_title
;
 Redetermination of the crystal structure of
 2-oxo-1,3-thiazolidin-4-iminium chloride
;
_journal_coeditor_code           JJ2207
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              443
_journal_page_last               446
_journal_paper_doi               10.1107/S2056989019003189
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C3 H5 N2 O S +, Cl -'
_chemical_formula_moiety         'C3 H5 N2 O S +, Cl -'
_chemical_formula_sum            'C3 H5 Cl N2 O S'
_chemical_formula_weight         152.60
_chemical_name_systematic
;
2-Oxo-1,3-thiazolidin-4-iminium chloride
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.5106(11)
_cell_length_b                   9.3140(13)
_cell_length_c                   17.343(3)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.35
_cell_volume                     1213.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7517
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.220
_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     73
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.4007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                1554
_reflns_number_total             1798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jj2207sup1.cif
_cod_data_source_block           I
_cod_database_code               2242865
_cod_database_fobs_code          2242865