Stereochemistry of 1,5-Benzothiazepin-4-oneS-Oxide: Insight into the Stereogenic Elements at the Sulfur Atom and Axis
Hidetsugu Tabata; Tetsuya Yoneda; Tetsuta Oshitari; Hideyo Takahashi; Hideaki Natsugari; Journal of Organic Chemistry 78 (2013) 6264–6270; doi:10.1021/jo401020y

data_4028382
_publ_section_title
;
 Stereochemistry of 1,5-Benzothiazepin-4-oneS-Oxide: Insight into the
 Stereogenic Elements at the Sulfur Atom and Axis
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6264
_journal_page_last               6270
_journal_paper_doi               10.1021/jo401020y
_journal_volume                  78
_journal_year                    2013
_chemical_formula_moiety         'C24 H18 F4 N2 O4 S'
_chemical_formula_sum            'C24 H18 F4 N2 O4 S'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.3930
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4476(2)
_cell_length_b                   25.6010(4)
_cell_length_c                   8.03850(10)
_cell_measurement_reflns_used    16308
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.46
_cell_volume                     2554.11(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0371
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.676
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.751
_refine_ls_extinction_coef       2326(211)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   3.496
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4617
_refine_ls_R_factor_gt           0.1517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3664
_reflns_number_gt                3555
_reflns_number_total             4617
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo401020y_si_003.cif
_cod_data_source_block           120731-2
_cod_database_code               4028382