Di-<i>tert</i>-butyl 2-(<i>tert</i>-butyloxycarbonylmethoxy)phenyliminodiacetate
Rademeyer, Melanie; Barkhuizen, David A.; Maguire, Glenn E.M.; Acta Crystallographica Section E 59 (2003) o1650–o1652; doi:10.1107/S1600536803021652

data_2202649
_publ_section_title
;
 Di-<i>tert</i>-butyl
 2-(<i>tert</i>-butyloxycarbonylmethoxy)phenyliminodiacetate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1650
_journal_page_last               o1652
_journal_paper_doi               10.1107/S1600536803021652
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C24 H37 N O7'
_chemical_formula_moiety         'C24 H37 N O7'
_chemical_formula_sum            'C24 H37 N O7'
_chemical_formula_weight         451.55
_chemical_name_systematic
;
Di-tert-butyl 2-(tert-butyloxycarbonylmethoxy)phenyliminodiacetate
;
_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                106.03(3)
_cell_angle_beta                 96.27(4)
_cell_angle_gamma                96.89(4)
_cell_formula_units_Z            2
_cell_length_a                   8.559(5)
_cell_length_b                   11.192(4)
_cell_length_c                   13.689(5)
_cell_measurement_reflns_used    559
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1237.2(10)
_computing_cell_refinement       'CrysAlis CCD 170'
_computing_data_collection       'CrysAlis CCD 170 (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED 170 (Oxford Diffraction, 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al, 2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       \w--2\q
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       10
_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       -18
_diffrn_reflns_number            12422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.91
_diffrn_reflns_theta_min         4.62
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0678P)^2^+0.0751P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                5991
_reflns_number_total             7546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6062.cif
_cod_data_source_block           I
_cod_database_code               2202649
_cod_database_fobs_code          2202649