(4-Chloromethyl-4-hydroxy-3-phenylthiazolidin-2-ylidene)ammonium chloride acetone solvate
Jonathan D. Crane; Amanda E. Sparke; Acta Crystallographica Section E 59 (2003) o1840–o1842; doi:10.1107/S1600536803024346

data_2202937
_publ_section_title
;
 (4-Chloromethyl-4-hydroxy-3-phenylthiazolidin-2-ylidene)ammonium
 chloride acetone solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1840
_journal_page_last               o1842
_journal_paper_doi               10.1107/S1600536803024346
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C10 H12 Cl N2 O S 1+, Cl 1-, C3 H6 O'
_chemical_formula_moiety         'C10 H12 Cl N2 O S 1+, Cl 1-, C3 H6 O'
_chemical_formula_sum            'C13 H18 Cl2 N2 O2 S'
_chemical_formula_weight         337.25
_chemical_name_systematic
;(4-Chloromethyl-4-hydroxymethyl-3-phenylthiazolidin-2-ylidene)ammonium
 chloride
acetone solvate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.115(17)
_cell_angle_beta                 96.380(17)
_cell_angle_gamma                95.024(17)
_cell_formula_units_Z            2
_cell_length_a                   8.5384(19)
_cell_length_b                   9.477(2)
_cell_length_c                   10.420(2)
_cell_measurement_reflns_used    7613
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      1.98
_cell_volume                     827.1(3)
_computing_cell_refinement       'X-AREA '
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement
'WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'X-STEP32 (Stoe & Cie, 2001) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'Area detector'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12767
_diffrn_reflns_theta_full        29.81
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.536
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2591
_reflns_number_total             4668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6000.cif
_cod_data_source_block           I
_cod_database_code               2202937
_cod_database_fobs_code          2202937