(4<i>RS</i>,6<i>SR</i>)-2-Amino-4-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
Lin Lin; Jie-Ping Wan; Cui-Rong Sun; Acta Crystallographica Section E 63 (2007) o3842–o3842; doi:10.1107/S1600536807033107

data_2215263
_publ_section_title
;(4<i>RS</i>,6<i>SR</i>)-2-Amino-4-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium
 chloride
;
_journal_coeditor_code           SI2026
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3842
_journal_page_last               o3842
_journal_paper_doi               10.1107/S1600536807033107
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H19 N2 O S +, Cl -'
_chemical_formula_moiety         'C17 H19 N2 O S, Cl'
_chemical_formula_sum            'C17 H19 Cl N2 O S'
_chemical_formula_weight         334.85
_chemical_name_systematic
;
(4<i>RS</i>,6<i>SR</i>)-2-Amino-4-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-
4<i>H</i>-[1,3]thiazin-3-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.971(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4686(11)
_cell_length_b                   18.341(2)
_cell_length_c                   11.1313(14)
_cell_measurement_reflns_used    3831
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.22
_cell_volume                     1684.8(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10217
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.2659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2879
_reflns_number_total             3673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215263
_cod_database_fobs_code          2215263