The <i>endo</i> and <i>exo</i> isomers of 1-(4-isopropyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrolidine-2,5-dione
Tripathi, Anil Kumar; Bruhn, Clemens; Flock, Susanne; Frauenrath, Herbert; Acta Crystallographica Section C 61 (2005) o705–o706; doi:10.1107/S0108270105035134

data_2015150
_publ_section_title
;
 The <i>endo</i> and <i>exo</i> isomers of
 1-(4-isopropyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrolidine-2,5-dione
;
_journal_coeditor_code           GD1417
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o705
_journal_page_last               o706
_journal_paper_doi               10.1107/S0108270105035134
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H18 N2 O4'
_chemical_formula_sum            'C12 H18 N2 O4'
_chemical_formula_weight         254.28
_chemical_name_systematic
;
exo-
1-(4-isopropyl-3,5-dioxa-8-azabicyclo[5.1.0]octan-8-yl)pyrrolidine-2,5-dione
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.119(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.470(3)
_cell_length_b                   8.8444(8)
_cell_length_c                   11.8252(14)
_cell_measurement_reflns_used    10318
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      1.68
_cell_volume                     2539.5(5)
_computing_cell_refinement       'Please provide missing details'
_computing_data_collection       'Please provide missing details'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.154
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0484P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                2623
_reflns_number_total             4465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1417.cif
_cod_data_source_block           II
_cod_original_cell_volume        2539.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015150
_cod_database_fobs_code          2015150