A new heterocylic ring system in (4<i>SR</i>,6<i>SR</i>)-6-(2-phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6<i>H</i>)-one
Schlummer, Björn; Massa, Werner; Bach, Thorsten; Acta Crystallographica Section E 57 (2001) o252–o253; doi:10.1107/S160053680100304X

data_2200159
_publ_section_title
;A new heterocylic ring system in
 (4<i>SR</i>,6<i>SR</i>)-6-(2-phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6<i>H</i>)-one
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o252
_journal_page_last               o253
_journal_paper_doi               10.1107/S160053680100304X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H17 N O2 S'
_chemical_formula_moiety         'C17 H17 N O2 S'
_chemical_formula_sum            'C17 H17 N O2 S'
_chemical_formula_weight         299.38
_chemical_name_systematic
;
(4SR,6SR)-6-(2-Phenylethyl)-4-phenyl-1,4,3-oxathiazin-2(6H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.0561(4)
_cell_length_b                   11.5330(5)
_cell_length_c                   28.0118(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      18.2
_cell_volume                     2925.7(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0455
_diffrn_reflns_av_sigmaI/netI    .0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5578
_diffrn_reflns_theta_full        70.26
_diffrn_reflns_theta_max         70.26
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .636
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'via indexed faces (SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .06
_refine_diff_density_max         .255
_refine_diff_density_min         -.489
_refine_ls_extinction_coef       .00049(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          .0518
_refine_ls_R_factor_gt           .0385
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.7475P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1055
_reflns_number_gt                2222
_reflns_number_total             2779
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6005.cif
_cod_data_source_block           bs377b
_cod_database_code               2200159