(3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
Demircan, Aydın; Temel, Ersin; Kandemir, Muhammet Kasım; Çolak, Medine; Büyükgüngör, Orhan; Acta Crystallographica Section E 69 (2013) o1628–o1629; doi:10.1107/S1600536813026329

data_2238703
_publ_section_title
;
 (3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole
;
_journal_coeditor_code           BT6935
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1628
_journal_page_last               o1629
_journal_paper_doi               10.1107/S1600536813026329
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H15 Cl N2 O5 S'
_chemical_formula_moiety         'C15 H15 Cl N2 O5 S'
_chemical_formula_sum            'C15 H15 Cl N2 O5 S'
_chemical_formula_weight         370.80
_chemical_name_systematic
;
(3a<i>R</i>,6<i>S</i>,7a<i>R</i>)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-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                 101.186(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6049(5)
_cell_length_b                   7.1949(3)
_cell_length_c                   26.8195(15)
_cell_measurement_reflns_used    13941
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.55
_cell_volume                     1628.89(15)
_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, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008 )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13941
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1022P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                1564
_reflns_number_total             3449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6935.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238703