(3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
Koşar, Başak; Demircan, Aydın; Arslan, Hakan; Büyükgüngör, Orhan; Acta Crystallographica Section E 67 (2011) o994–o995; doi:10.1107/S1600536811010750

data_2229893
_publ_section_title
;
 (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
;
_journal_coeditor_code           ZL2354
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o994
_journal_page_last               o995
_journal_paper_doi               10.1107/S1600536811010750
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H16 Br N O3 S'
_chemical_formula_moiety         'C15 H16 Br N O3 S'
_chemical_formula_sum            'C15 H16 Br N O3 S'
_chemical_formula_weight         370.26
_chemical_name_systematic
;
(3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Bromo-2-[(4-methylphenyl)sulfonyl]-
1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
;
_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                 113.802(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5136(6)
_cell_length_b                   6.2186(3)
_cell_length_c                   16.3487(7)
_cell_measurement_reflns_used    10108
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.48
_cell_volume                     1536.08(12)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009), publCIF
(Westrip, 2010) and <i>Mercury</i> (Macrae  <i>et al.</i>,
2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2 CCD'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7305
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.821
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_correction_T_min  0.3104
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0617P)^2^+0.5082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2353
_reflns_number_total             3163
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2354.cif
_cod_data_source_block           I
_cod_original_cell_volume        1536.07(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229893
_cod_database_fobs_code          2229893