#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/16/2231622.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231622
loop_
_publ_author_name
'Zhang, Jing-Yu'
'Tong, Yan'
'Wang, Shengqi'
_publ_section_title
;
 2-[(tert-Butoxycarbonylamino)oxy]acetic acid
;
_journal_coeditor_code           LX2198
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2324
_journal_paper_doi               10.1107/S1600536811031990
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H13 N O5'
_chemical_formula_moiety         'C7 H13 N O5'
_chemical_formula_sum            'C7 H13 N O5'
_chemical_formula_weight         191.18
_chemical_name_systematic
;
2-[(tert-Butoxycarbonylamino)oxy]acetic acid
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.5700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9973(5)
_cell_length_b                   10.1292(13)
_cell_length_c                   15.6445(17)
_cell_measurement_reflns_used    1234
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.951
_cell_measurement_theta_min      2.3955
_cell_volume                     950.32(18)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4733
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.9525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0682
_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/[σ²(Fo²)+(0.1120P)²+0.8197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                1073
_reflns_number_total             1670
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2198.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231622
_cod_database_fobs_code          2231622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
N N1 0.6083(5) 0.1502(3) 0.0709(2) 0.0435(8) Uani d . 1 2
O O1 0.8143(4) 0.3814(3) -0.00926(18) 0.0496(8) Uani d . 1 2
O O2 1.1753(4) 0.3574(3) 0.02405(19) 0.0520(8) Uani d . 1 2
H H2 1.2247 0.3245 0.0682 0.078 Uiso calc R 1 1
O O3 0.7431(4) 0.1152(2) 0.00116(15) 0.0437(7) Uani d . 1 1
O O4 0.3937(4) 0.0832(3) 0.17426(16) 0.0444(7) Uani d . 1 1
O O5 0.6762(5) -0.0506(3) 0.13138(17) 0.0521(8) Uani d . 1 1
C C1 0.9751(6) 0.3117(4) 0.0088(2) 0.0370(9) Uani d . 1 1
C C2 0.9609(6) 0.1647(4) 0.0151(2) 0.0416(9) Uani d . 1 1
H H2A 1.0601 0.1258 -0.0265 0.050 Uiso calc R 1 1
H H2B 1.0122 0.1375 0.0715 0.050 Uiso calc R 1 1
C C3 0.5677(6) 0.0477(4) 0.1261(2) 0.0374(9) Uani d . 1 1
C C4 0.3312(6) 0.0044(4) 0.2499(2) 0.0376(9) Uani d . 1 1
C C5 0.1486(8) 0.0912(5) 0.2878(3) 0.0669(13) Uani d . 1 1
H H5A 0.2111 0.1745 0.3047 0.100 Uiso calc R 1 1
H H5B 0.0867 0.0481 0.3368 0.100 Uiso calc R 1 1
H H5C 0.0334 0.1053 0.2458 0.100 Uiso calc R 1 1
C C6 0.2369(8) -0.1253(5) 0.2217(3) 0.0641(13) Uani d . 1 1
H H6A 0.1142 -0.1105 0.1830 0.096 Uiso calc R 1 1
H H6B 0.1858 -0.1734 0.2706 0.096 Uiso calc R 1 1
H H6C 0.3502 -0.1754 0.1934 0.096 Uiso calc R 1 1
C C7 0.5264(7) -0.0085(5) 0.3105(3) 0.0609(13) Uani d . 1 1
H H7A 0.6414 -0.0598 0.2841 0.091 Uiso calc R 1 1
H H7B 0.4792 -0.0515 0.3619 0.091 Uiso calc R 1 1
H H7C 0.5832 0.0777 0.3242 0.091 Uiso calc R 1 1
H H1 0.488(8) 0.201(5) 0.055(3) 0.073(15) Uiso d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C3 N1 O3 113.8(3)
C3 N1 H1 117(3)
O3 N1 H1 113(3)
C1 O2 H2 109.5
N1 O3 C2 109.1(3)
C3 O4 C4 120.6(3)
O1 C1 O2 123.9(4)
O1 C1 C2 122.9(3)
O2 C1 C2 113.2(3)
O3 C2 C1 113.3(3)
O3 C2 H2A 108.9
C1 C2 H2A 108.9
O3 C2 H2B 108.9
C1 C2 H2B 108.9
H2A C2 H2B 107.7
O5 C3 O4 127.7(3)
O5 C3 N1 125.1(3)
O4 C3 N1 107.1(3)
O4 C4 C6 109.7(3)
O4 C4 C7 110.4(3)
C6 C4 C7 113.5(4)
O4 C4 C5 100.9(3)
C6 C4 C5 110.4(3)
C7 C4 C5 111.1(4)
C4 C5 H5A 109.5
C4 C5 H5B 109.5
H5A C5 H5B 109.5
C4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
C4 C6 H6A 109.5
C4 C6 H6B 109.5
H6A C6 H6B 109.5
C4 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
C4 C7 H7A 109.5
C4 C7 H7B 109.5
H7A C7 H7B 109.5
C4 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C3 1.374(5)
N1 O3 1.410(4)
N1 H1 0.92(5)
O1 C1 1.226(4)
O2 C1 1.306(4)
O2 H2 0.8200
O3 C2 1.414(4)
O4 C3 1.342(4)
O4 C4 1.479(4)
O5 C3 1.192(4)
C1 C2 1.496(5)
C2 H2A 0.9700
C2 H2B 0.9700
C4 C6 1.496(6)
C4 C7 1.505(6)
C4 C5 1.529(6)
C5 H5A 0.9600
C5 H5B 0.9600
C5 H5C 0.9600
C6 H6A 0.9600
C6 H6B 0.9600
C6 H6C 0.9600
C7 H7A 0.9600
C7 H7B 0.9600
C7 H7C 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O2 1_455 0.92(5) 2.50(5) 3.413(4) 174(4)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C3 N1 O3 C2 -103.9(3)
N1 O3 C2 C1 -70.1(4)
O1 C1 C2 O3 -2.1(5)
O2 C1 C2 O3 178.3(3)
C4 O4 C3 O5 7.1(6)
C4 O4 C3 N1 -169.7(3)
O3 N1 C3 O5 19.7(5)
O3 N1 C3 O4 -163.5(3)
C3 O4 C4 C6 -69.9(4)
C3 O4 C4 C7 56.0(4)
C3 O4 C4 C5 173.6(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2036741
2 PubChem 2755974
