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_7203891
_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                96.680(7)
_cell_angle_beta                 112.885(5)
_cell_angle_gamma                81.562(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2390(7)
_cell_length_b                   10.0433(8)
_cell_length_c                   8.7398(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      20.4
_cell_volume                     737.48(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      294.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06399
_diffrn_orient_matrix_UB_12      -0.04321
_diffrn_orient_matrix_UB_13      -0.11015
_diffrn_orient_matrix_UB_21      -0.07115
_diffrn_orient_matrix_UB_22      -0.02736
_diffrn_orient_matrix_UB_23      0.04976
_diffrn_orient_matrix_UB_31      -0.06941
_diffrn_orient_matrix_UB_32      0.08694
_diffrn_orient_matrix_UB_33      -0.02969
_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  0.01260
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2766
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        -0.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             316.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.686
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1912
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0020
_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         0.0439
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                1912
_reflns_number_total             2590
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            a907236e.txt
_cod_data_source_block           '_10'
_cod_original_cell_volume        737.5(1)
_cod_original_formula_sum        'C14 H19 N O4 S '
_cod_database_code               7203891