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_7203890
_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         'C13 H19 N O4 S '
_chemical_formula_sum            'C13 H19 N O4 S'
_chemical_formula_weight         285.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.329(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.251(1)
_cell_length_b                   9.291(1)
_cell_length_c                   14.606(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      20.5
_cell_volume                     1347.8(2)
_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      294.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03253
_diffrn_orient_matrix_UB_12      0.01636
_diffrn_orient_matrix_UB_13      0.06960
_diffrn_orient_matrix_UB_21      0.07061
_diffrn_orient_matrix_UB_22      -0.07548
_diffrn_orient_matrix_UB_23      0.00347
_diffrn_orient_matrix_UB_31      0.06398
_diffrn_orient_matrix_UB_32      0.07497
_diffrn_orient_matrix_UB_33      -0.01170
_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  0.01770
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2694
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.937
_refine_ls_goodness_of_fit_ref   1.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0392
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                1699
_reflns_number_total             2545
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a907236e.txt
_cod_data_source_block           '_9'
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C13 H19 N O4 S '
_cod_database_code               7203890