4-Nitrobenzyl 5-oxo-2-(2-oxopiperidin-1-yl)tetrahydrofuran-2-carboxylate
Samantha J. Shanley; Christopher J. Scholfield; Simon J. Coles; David J. Watkin; Delphine S. Fischer; Acta Crystallographica Section E 63 (2007) o1523–o1525; doi:10.1107/S1600536807008720

data_2212551
_publ_section_title
;
 4-Nitrobenzyl
 5-oxo-2-(2-oxopiperidin-1-yl)tetrahydrofuran-2-carboxylate
;
_journal_coeditor_code           FL2103
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1523
_journal_page_last               o1525
_journal_paper_doi               10.1107/S1600536807008720
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H18 N2 O7'
_chemical_formula_moiety         'C17 H18 N2 O7'
_chemical_formula_sum            'C17 H18 N2 O7'
_chemical_formula_weight         362.34
_chemical_name_systematic
;
4-Nitrobenzyl 5-oxo-2-(2-oxopiperidin-1-yl)tetrahydrofuran-2-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                88.416(3)
_cell_angle_beta                 82.933(3)
_cell_angle_gamma                89.663(7)
_cell_formula_units_Z            4
_cell_length_a                   9.2366(9)
_cell_length_b                   12.0658(10)
_cell_length_c                   15.0535(15)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1664.3(3)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30982
_diffrn_reflns_theta_full        25.192
_diffrn_reflns_theta_max         29.293
_diffrn_reflns_theta_min         2.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1355
_refine_ls_shift/su_max          0.000171
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.14P)^2^ + 4.3P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3105
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3102
_reflns_number_gt                8640
_reflns_number_total             8658
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            fl2103.cif
_cod_data_source_block           2
_cod_database_code               2212551
_cod_database_fobs_code          2212551