(3<i>R</i>,5<i>S</i>)-5(3)-Carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium-3(5)-carboxylate
Portalone, Gustavo; Cassetta, Alberto; Colapietro, Marcello; Plattner, Susanne Heidi; Acta Crystallographica Section E 64 (2008) o636–; doi:10.1107/S1600536808005151

data_2217823
_publ_section_title
(3<i>R</i>,5<i>S</i>)-5(3)-Carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium-3(5)-carboxylate
_journal_coeditor_code           RZ2198
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o636
_journal_paper_doi               10.1107/S1600536808005151
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C6 H9 N O4 S'
_chemical_formula_moiety         'C6 H9 N O4 S'
_chemical_formula_sum            'C6 H9 N O4 S'
_chemical_formula_weight         191.21
_chemical_name_systematic
;
(3R,5S)-5(3)-carboxy-3,4,5,6-tetrahydro-2<i>H</i>-1,4-thiazin-4-ium-
3(5)-carboxylate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1641(8)
_cell_length_b                   9.3230(10)
_cell_length_c                   12.7600(10)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     733.29(14)
_computing_cell_refinement       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_collection       'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_data_reduction        'XCS (Colapietro <i>et al.</i>,  1992)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Huber CS four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1840
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0317
_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^)+(0.064P)^2^+0.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                998
_reflns_number_total             1060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P b n m '
_cod_database_code               2217823
_cod_database_fobs_code          2217823