(4<i>RS</i>,6<i>SR</i>)-2-Amino-6-phenyl-4-<i>p</i>-tolyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
Jie-Ping Wan; Dan-Hua Wang; Hui Xu; Cui-Rong Sun; Acta Crystallographica Section E 62 (2006) o3667–o3669; doi:10.1107/S1600536806029485

data_2210304
_publ_section_title
;(4<i>RS</i>,6<i>SR</i>)-2-Amino-6-phenyl-4-<i>p</i>-tolyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium
 chloride
;
_journal_coeditor_code           JH2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3667
_journal_page_last               o3669
_journal_paper_doi               10.1107/S1600536806029485
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H19 N2 S +, Cl -'
_chemical_formula_moiety         'C17 H19 N2 S +, Cl -'
_chemical_formula_sum            'C17 H19 Cl N2 S'
_chemical_formula_weight         318.85
_chemical_name_systematic
;
(4RS,6SR)2-amino-6-phenyl-4-p-tolyl-5,6-dihydro-4H-1,3-thiazin-3-ium 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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0026(15)
_cell_length_b                   14.5838(17)
_cell_length_c                   18.364(2)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.46
_cell_volume                     3214.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16907
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8775
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0529P)^2^+1.9742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2344
_reflns_number_total             3502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        3214.4(7)
_cod_database_code               2210304
_cod_database_fobs_code          2210304