Synthesis and stereochemistry of stereoisomeric 1,2,3-oxathiazino[4,3-a]isoquinolines
Sohár, Pál; Forró, Enik; Lázár, László; Bernáth, Gábor; Sillanpää, Reijo; Fülöp, Ferenc; Journal of the Chemical Society, Perkin Transactions 2  (2000) 287–; doi:10.1039/a907236e

data_7203892
_publ_section_title
;
 Synthesis and stereochemistry of stereoisomeric
 1,2,3-oxathiazino[4,3-a]isoquinolines
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              287
_journal_paper_doi               10.1039/a907236e
_journal_year                    2000
_chemical_formula_moiety         'C14 H19 N O4 S '
_chemical_formula_sum            'C14 H19 N O4 S'
_chemical_formula_weight         297.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.084(6)
_cell_angle_beta                 92.260(7)
_cell_angle_gamma                104.576(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3082(7)
_cell_length_b                   12.308(1)
_cell_length_c                   7.5713(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      21.2
_cell_volume                     718.91(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.07736
_diffrn_orient_matrix_UB_12      0.04655
_diffrn_orient_matrix_UB_13      -0.02298
_diffrn_orient_matrix_UB_21      0.08428
_diffrn_orient_matrix_UB_22      0.07366
_diffrn_orient_matrix_UB_23      0.07139
_diffrn_orient_matrix_UB_31      0.05076
_diffrn_orient_matrix_UB_32      0.00716
_diffrn_orient_matrix_UB_33      -0.11544
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00800
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2698
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        -0.97
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.809
_refine_ls_goodness_of_fit_ref   1.810
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0435
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                2052
_reflns_number_total             2509
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a907236e.txt
_cod_data_source_block           '_18'
_cod_original_cell_volume        718.9(1)
_cod_original_formula_sum        'C14 H19 N O4 S '
_cod_database_code               7203892