<i>tert</i>-Butyl 3a-chloro-2-methylperhydro-2,6a-epoxyoxireno[<i>e</i>]isoindole-5-carboxylate
Koşar, Başak; Karaarslan, Muhsin; Yıldız, Yaşar Kemal; Demircan, Aydın; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o1169–o1170; doi:10.1107/S1600536807005168

data_2212681
_publ_section_title
;<i>tert</i>-Butyl
 3a-chloro-2-methylperhydro-2,6a-epoxyoxireno[<i>e</i>]isoindole-5-carboxylate
;
_journal_coeditor_code           SG2127
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1169
_journal_page_last               o1170
_journal_paper_doi               10.1107/S1600536807005168
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H20 Cl N O4'
_chemical_formula_moiety         'C14 H20 Cl N O4'
_chemical_formula_sum            'C14 H20 Cl N O4'
_chemical_formula_weight         301.76
_chemical_name_systematic
;
tert-Butyl
3a-chloro-2-methylperhydro-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                 93.894(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4023(17)
_cell_length_b                   8.7063(10)
_cell_length_c                   9.8475(9)
_cell_measurement_reflns_used    8034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.07
_cell_volume                     1574.1(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.1813
_diffrn_reflns_av_sigmaI/netI    0.1687
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12225
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0102P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                1116
_reflns_number_total             3093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2127.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212681
_cod_database_fobs_code          2212681