Solid solution of two diastereomers of [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride
Plutecka, Agnieszka; Rychlewska, Urszula; Prusinowska, Natalia; Gawroński, Jacek; Acta Crystallographica Section B 66 (2010) 678–686; doi:10.1107/S0108768110040760

data_2104859
_publ_section_title
;
 Solid solution of two diastereomers of
 [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium
 chloride
;
_journal_coeditor_code           ZB5015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              678
_journal_page_last               686
_journal_paper_doi               10.1107/S0108768110040760
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C15 H21 N2 S, Cl'
_chemical_formula_sum            'C15 H21 Cl N2 S'
_chemical_formula_weight         296.85
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.05380(10)
_cell_length_b                   9.05380(10)
_cell_length_c                   32.4921(4)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      75.34
_cell_measurement_theta_min      5.80
_cell_volume                     2306.59(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector_area_resol_mean mirror
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova,detector: Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10612
_diffrn_reflns_theta_full        75.34
_diffrn_reflns_theta_max         75.34
_diffrn_reflns_theta_min         5.80
_diffrn_standards_interval_count 4
_diffrn_standards_interval_time  60
_diffrn_standards_number         11355
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36d (release 24-03-2009 CrysAlis171 .NET)
(compiled Mar 24 2009,17:36:51)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal pyramid'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.366
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0409P)^2^+0.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3105
_reflns_number_total             3132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5015.cif
_cod_data_source_block           I
_cod_database_code               2104859
_cod_database_fobs_code          2104859