Novel hydroperoxy sultam, 2-(6-bromo-pyrid-2-yl)-2,3,4,5,6,7-hexahydro-1,2-benzisothiazol-3-hydroperoxy 1,1-dioxide: synthesis, crystal structure and kinetics of catalytic interaction with cyclooctene
Makota, O.; Eilfeld, A.; Trach, Yu.; Schulze, B.; Sieler, J.; New Journal of Chemistry 32 (2008) 1020–; doi:10.1039/b717726g

data_7051848
_publ_section_title
;
 Novel hydroperoxy sultam,
 2-(6-bromo-pyrid-2-yl)-2,3,4,5,6,7-hexahydro-1,2-benzisothiazol-3-hydroperoxy
 1,1-dioxide: synthesis, crystal structure and kinetics of catalytic
 interaction with cyclooctene
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1020
_journal_paper_doi               10.1039/b717726g
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C12 H13 Br N2 O4 S'
_chemical_formula_weight         361.21
_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   ddifmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.458(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8338(7)
_cell_length_b                   11.9410(6)
_cell_length_c                   12.9247(8)
_cell_measurement_temperature    213(2)
_cell_volume                     1351.82(15)
_computing_cell_refinement       'IPDS2 software (Fa. STOE)'
_computing_data_collection       'IPDS2 software (Fa. STOE)'
_computing_data_reduction        'IPDS2 software (Fa. STOE)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'IPDS2 diffractometer (Fa. STOE)'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3233
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         5.31
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0113(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                2775
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717726g.txt
_cod_data_source_block           ip2-74_am56
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051848