(3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole
Temel, Ersin; Demircan, Aydın; Beyazova, Gözde; Büyükgüngör, Orhan; Acta Crystallographica Section E 68 (2012) o1102–o1103; doi:10.1107/S1600536812009658

data_2234492
_publ_section_title
;
 (3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole
;
_journal_coeditor_code           ZQ2155
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1102
_journal_page_last               o1103
_journal_paper_doi               10.1107/S1600536812009658
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H18 Cl N O3 S'
_chemical_formula_moiety         'C16 H18 Cl N O3 S'
_chemical_formula_sum            'C16 H18 Cl N O3 S'
_chemical_formula_weight         339.82
_chemical_name_systematic
;
(3a<i>R</i>*,6<i>S</i>*,7a<i>R</i>*)-7a-Chloro-6-methyl-2-(4-
methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindole
;
_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                 114.800(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0523(5)
_cell_length_b                   15.5135(6)
_cell_length_c                   11.2729(6)
_cell_measurement_reflns_used    18547
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.99
_cell_volume                     1595.84(14)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18547
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.717
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.5399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2841
_reflns_number_total             3312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2155.cif
_cod_data_source_block           I
_cod_original_cell_volume        1595.84(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234492
_cod_database_fobs_code          2234492