<i>tert</i>-Butyl 3a-chloroperhydro-2,6a-epoxyoxireno[<i>e</i>]isoindole-5-carboxylate
Koşar, Başak; Karaarslan, Muhsin; Demir, Ibrahim; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o3323–o3323; doi:10.1107/S1600536807030346

data_2214089
_publ_section_title
;
 <i>tert</i>-Butyl
 3a-chloroperhydro-2,6a-epoxyoxireno[<i>e</i>]isoindole-5-carboxylate
;
_journal_coeditor_code           BT2388
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3323
_journal_page_last               o3323
_journal_paper_doi               10.1107/S1600536807030346
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H18 Cl N O4'
_chemical_formula_moiety         'C13 H18 Cl N O4'
_chemical_formula_sum            'C13 H18 Cl N O4'
_chemical_formula_weight         287.73
_chemical_name_systematic
;
tert-Butyl 3a-chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.134(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7133(15)
_cell_length_b                   8.3800(8)
_cell_length_c                   9.2123(7)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.18
_cell_volume                     1444.6(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11238
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0429
_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^)+(0.1002P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                1847
_reflns_number_total             3390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2388.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214089
_cod_database_fobs_code          2214089