Thiazepine moiety-controlled regioselective rearrangements of 7-oxanorbornadiene derivatives.
Ding, Hanfeng; Zhang, Yiping; Yao, Weijun; Xu, Duanjun; Ma, Cheng; Chemical communications (Cambridge, England)  (2008) 5797–5799; doi:10.1039/b813371a

data_7103542
_publ_section_title
;
 Thiazepine moiety-controlled regioselective rearrangements of
 7-oxanorbornadiene derivatives.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5797
_journal_page_last               5799
_journal_paper_doi               10.1039/b813371a
_journal_year                    2008
_chemical_formula_sum            'C32.5 H38.5 Br N O5.75 S'
_chemical_formula_weight         647.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.8800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9107(11)
_cell_length_b                   10.0719(3)
_cell_length_c                   27.6693(10)
_cell_measurement_reflns_used    29380
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6689.3(4)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46569
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2700.00
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1435P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                6309
_reflns_number_total             11340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813371a.txt
_cod_data_source_block           13b
_cod_original_formula_sum        'C32.50 H38.50 Br N O5.75 S'
_cod_database_code               7103542