Tri-<i>tert</i>-butyl 3-oxo-4-oxa-1,8,11-triazaspiro[5.6]dodecane-1,8,11-triacetate
Sengar, Raghvendra Singh; Geib, Steven J.; Nigam, Archana; Wiener, Erik C.; Acta Crystallographica Section C 66 (2010) o174–o175; doi:10.1107/S0108270109049361

data_2017607
_publ_section_title
;
 Tri-<i>tert</i>-butyl
 3-oxo-4-oxa-1,8,11-triazaspiro[5.6]dodecane-1,8,11-triacetate
;
_journal_coeditor_code           FN3037
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o174
_journal_page_last               o175
_journal_paper_doi               10.1107/S0108270109049361
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H45 N3 O8'
_chemical_formula_moiety         'C26 H45 N3 O8'
_chemical_formula_sum            'C26 H45 N3 O8'
_chemical_formula_weight         527.65
_chemical_name_systematic
;
Tri-<i>tert</i>-butyl
3-oxo-4-oxa-1,8,11-triazaspiro[5.6]dodecane-1,8,11-triacetate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.305(4)
_cell_angle_beta                 90.010(3)
_cell_angle_gamma                100.168(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1304(17)
_cell_length_b                   15.250(2)
_cell_length_c                   18.098(3)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.28
_cell_volume                     2982.6(8)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21467
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  .980
_exptl_absorpt_correction_T_min  .962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                7769
_reflns_number_total             11582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3037.cif
_cod_data_source_block           I
_cod_original_cell_volume        2982.5(8)
_cod_database_code               2017607
_cod_database_fobs_code          2017607