(7-<i>endo</i>-Bromocamphorylsulfonyl)imine
Fronczek, Frank R.; Garcia, J. Gabriel; Acta Crystallographica Section E 57 (2001) o886–o887; doi:10.1107/S1600536801013824

data_2200511
_publ_section_title
;
 (7-<i>endo</i>-Bromocamphorylsulfonyl)imine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o886
_journal_page_last               o887
_journal_paper_doi               10.1107/S1600536801013824
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H14 Br N O2 S'
_chemical_formula_moiety         'C10 H14 Br N O2 S'
_chemical_formula_sum            'C10 H14 Br N O2 S'
_chemical_formula_weight         292.19
_chemical_name_common
;
7-\b-bromo-(-)-camphorsulfonimide
;
_chemical_name_systematic
;
[3aS-(3a\a,6\a,7\b)]-7-bromo-4,5,6,7-tetrahydro-8,8-dimethyl-
3H-3a,6-methano-2,1-benzisothiazole-2,2-dioxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2643(4)
_cell_length_b                   10.6393(6)
_cell_length_c                   15.6331(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      11.3
_cell_volume                     1208.24(14)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .057
_diffrn_reflns_av_sigmaI/netI    .0093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5380
_diffrn_reflns_theta_full        74.9
_diffrn_reflns_theta_max         74.9
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        9.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.11
_exptl_absorpt_correction_T_max  .399
_exptl_absorpt_correction_T_min  .267
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .15
_refine_diff_density_max         .89
_refine_diff_density_min         -.81
_refine_ls_abs_structure_details 'Flack (1983), 1033 Friedel pairs'
_refine_ls_abs_structure_Flack   .02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0977P)^2^+0.6776P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .162
_reflns_number_gt                2348
_reflns_number_total             2484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2200511