Crystal structure of 2-amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium 3-chlorobenzoate
Hizam, Sara Maira M.; Yamin, Bohari M.; Acta Crystallographica Section E 71 (2015) o378–; doi:10.1107/S2056989015008385

data_2240615
_publ_section_title
;
 Crystal structure of 2-amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
 3-chlorobenzoate
;
_journal_coeditor_code           TK5367
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o378
_journal_paper_doi               10.1107/S2056989015008385
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C5 H11 N2 S +, C7 H4 Cl O2 -'
_chemical_formula_moiety         'C5 H11 N2 S +, C7 H4 Cl O2 -'
_chemical_formula_sum            'C12 H15 Cl N2 O2 S'
_chemical_formula_weight         286.77
_chemical_name_systematic
;
2-Amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
3-chlorobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.728(3)
_cell_angle_beta                 80.269(3)
_cell_angle_gamma                71.531(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3376(7)
_cell_length_b                   8.7987(9)
_cell_length_c                   11.7068(11)
_cell_measurement_reflns_used    6990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.9
_cell_volume                     674.95(11)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scan'
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16295
_diffrn_reflns_theta_full        28.6
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3430
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max_lt       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^)+(0.0715P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1957
_reflns_number_total             3430
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5367sup1.cif
_cod_data_source_block           I
_cod_database_code               2240615
_cod_database_fobs_code 2240615