Synthesis of optically active 3,4,5,6-tetrahydro-2H-1,4-thiazin-3-ones and their benzo analogues by ring transformation of glycidic esters
Woydowski, Karsten; Fleischhauer, Jörg; Schiffer, Jan; Liebscher, Jürgen; Journal of the Chemical Society, Perkin Transactions 1  (1999) 149–; doi:10.1039/a808111e

data_7212973
_publ_section_title
;
 Synthesis of optically active 3,4,5,6-tetrahydro-2H-1,4-thiazin-3-ones
 and their benzo analogues by ring transformation of glycidic esters
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              149
_journal_paper_doi               10.1039/a808111e
_journal_year                    1999
_chemical_formula_sum            'C6 H11 N O2 S'
_chemical_formula_weight         161.22
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.452(12)
_cell_length_b                   7.353(6)
_cell_length_c                   19.264(19)
_cell_measurement_temperature    293(2)
_cell_volume                     772(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            790
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.359
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             344
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.24(22)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_obs          0.0434
_refine_ls_shift/esd_max         -0.058
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1317
_refine_ls_wR_factor_obs         0.1103
_reflns_number_observed          673
_reflns_number_total             723
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808111Esup1.cif
_cod_data_source_block           woyd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3426P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.3426P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        772.3(19)
_cod_database_code               7212973