(1<i>S</i>,2<i>R</i>,4<i>S</i>,5<i>R</i>)-<i>tert</i>-Butyl 7-oxo-3-oxa-6-azatricyclo[3.2.1.0^2,4^]octane-6-carboxylate
Meltzer, Martin von; Marsch, Michael; Carell, Thomas; Harms, Klaus; Acta Crystallographica Section E 60 (2004) o2515–o2516; doi:10.1107/S1600536804030879

data_2204664
_publ_section_title
;
 (1<i>S</i>,2<i>R</i>,4<i>S</i>,5<i>R</i>)-<i>tert</i>-Butyl
 7-oxo-3-oxa-6-azatricyclo[3.2.1.0^2,4^]octane-6-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2515
_journal_page_last               o2516
_journal_paper_doi               10.1107/S1600536804030879
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C11 H15 N1 O4'
_chemical_formula_moiety         'C11 H15 N1 O4'
_chemical_formula_sum            'C11 H15 N O4'
_chemical_formula_weight         225.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8200(3)
_cell_length_b                   8.0891(5)
_cell_length_c                   23.3254(18)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.5
_cell_volume                     1098.13(12)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Stoe IPDS-II'
_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  0.0635
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5125
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0462P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                992
_reflns_number_total             1170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6422.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H15 N1 O4'
_cod_database_code               2204664
_cod_database_fobs_code          2204664