#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150763
loop_
_publ_author_name
'Liu, Xu-Guang'
'Wei, Yin'
'Shi, Min'
_publ_section_title
;
 The reaction of acyl cyanides with “Huisgen zwitterion”:
 an interesting rearrangement involving ester group migration between
 oxygen and nitrogen atoms
;
_journal_issue                   22
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              4708
_journal_page_last               4714
_journal_paper_doi               10.1039/b913196e
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C19 H25 N3 O7'
_chemical_formula_weight         407.42
_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                99.071(3)
_cell_angle_beta                 102.604(3)
_cell_angle_gamma                106.451(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5749(13)
_cell_length_b                   12.355(2)
_cell_length_c                   12.896(2)
_cell_measurement_reflns_used    1163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.283
_cell_measurement_theta_min      5.396
_cell_volume                     1098.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6074
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7488
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.423
_exptl_crystal_size_min          0.351
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                1967
_reflns_number_total             4247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913196e.txt
_cod_data_source_block           cd29130
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0125(3) 0.42701(16) 0.17637(14) 0.0715(6) Uani 1 1 d . . .
O2 O -0.2989(2) 0.49136(17) 0.12165(14) 0.0744(6) Uani 1 1 d . . .
O3 O -0.3744(3) 0.63977(17) 0.25994(15) 0.0777(6) Uani 1 1 d . . .
O4 O 0.0900(3) 0.86202(18) 0.78617(16) 0.0804(6) Uani 1 1 d . . .
O5 O 0.2172(3) 0.99461(18) 0.6997(2) 0.0957(7) Uani 1 1 d . . .
O6 O -0.0775(3) 0.9607(2) 0.7222(2) 0.1110(8) Uani 1 1 d . B .
O7 O 0.3436(3) 0.85538(17) 0.90050(15) 0.0842(6) Uani 1 1 d . . .
N1 N 0.1529(3) 0.73401(19) 0.62147(18) 0.0646(6) Uani 1 1 d . . .
N2 N 0.2875(3) 0.76224(19) 0.72288(17) 0.0661(6) Uani 1 1 d . . .
N3 N 0.4993(4) 0.6139(3) 0.5893(2) 0.1186(12) Uani 1 1 d . . .
C1 C 0.1074(3) 0.5474(2) 0.36104(19) 0.0567(7) Uani 1 1 d . . .
H1 H 0.2146 0.5250 0.3821 0.068 Uiso 1 1 calc R . .
C2 C -0.0122(4) 0.5045(2) 0.2553(2) 0.0570(7) Uani 1 1 d . . .
C3 C -0.1734(4) 0.5370(2) 0.2243(2) 0.0591(7) Uani 1 1 d . . .
C4 C -0.2142(3) 0.6136(2) 0.2997(2) 0.0583(7) Uani 1 1 d . . .
C5 C -0.0961(3) 0.6562(2) 0.4053(2) 0.0589(7) Uani 1 1 d . . .
H5 H -0.1249 0.7061 0.4560 0.071 Uiso 1 1 calc R . .
C6 C 0.0657(3) 0.6242(2) 0.43529(19) 0.0533(6) Uani 1 1 d . . .
C7 C 0.1922(3) 0.6689(2) 0.5483(2) 0.0548(7) Uani 1 1 d . . .
C8 C 0.3633(5) 0.6381(3) 0.5738(2) 0.0721(8) Uani 1 1 d . . .
C9 C 0.1745(4) 0.3901(2) 0.2045(2) 0.0757(8) Uani 1 1 d . . .
H9A H 0.2895 0.4551 0.2200 0.114 Uiso 1 1 calc R . .
H9B H 0.1704 0.3316 0.1446 0.114 Uiso 1 1 calc R . .
H9C H 0.1728 0.3586 0.2679 0.114 Uiso 1 1 calc R . .
C10 C -0.2379(4) 0.5406(3) 0.0378(2) 0.0917(10) Uani 1 1 d . . .
H10A H -0.2236 0.6217 0.0531 0.138 Uiso 1 1 calc R . .
H10B H -0.3315 0.5019 -0.0312 0.138 Uiso 1 1 calc R . .
H10C H -0.1173 0.5314 0.0350 0.138 Uiso 1 1 calc R . .
C11 C -0.4244(4) 0.7181(3) 0.3321(3) 0.0886(10) Uani 1 1 d . . .
H11A H -0.4310 0.6910 0.3973 0.133 Uiso 1 1 calc R . .
H11B H -0.5467 0.7226 0.2969 0.133 Uiso 1 1 calc R . .
H11C H -0.3291 0.7937 0.3506 0.133 Uiso 1 1 calc R . .
C12 C 0.2484(4) 0.8251(3) 0.7973(3) 0.0713(8) Uani 1 1 d . . .
C13 C 0.0895(5) 0.9460(3) 0.7315(3) 0.0734(8) Uani 1 1 d . . .
C14 C -0.1151(6) 1.0518(4) 0.6726(5) 0.1199(14) Uani 1 1 d D . .
H14 H 0.0146 1.1065 0.6871 0.144 Uiso 1 1 calc R A 1
C15 C -0.169(4) 1.0119(14) 0.5555(10) 0.129(8) Uani 0.335(18) 1 d PD B 1
H15A H -0.2856 0.9472 0.5322 0.194 Uiso 0.335(18) 1 calc PR B 1
H15B H -0.0690 0.9884 0.5341 0.194 Uiso 0.335(18) 1 calc PR B 1
H15C H -0.1871 1.0736 0.5223 0.194 Uiso 0.335(18) 1 calc PR B 1
C16 C -0.209(5) 1.125(3) 0.725(3) 0.23(2) Uani 0.335(18) 1 d P B 1
H16A H -0.2169 1.1851 0.6864 0.329 Uiso 0.335(18) 1 calc PR B 1
H16B H -0.1357 1.1600 0.7994 0.329 Uiso 0.335(18) 1 calc PR B 1
H16C H -0.3356 1.0786 0.7223 0.329 Uiso 0.335(18) 1 calc PR B 1
C15' C -0.314(2) 0.9982(10) 0.5938(13) 0.218(7) Uani 0.665(18) 1 d PD B 2
H15D H -0.3116 0.9424 0.5336 0.327 Uiso 0.665(18) 1 calc PR B 2
H15E H -0.3549 1.0578 0.5670 0.327 Uiso 0.665(18) 1 calc PR B 2
H15F H -0.4015 0.9602 0.6309 0.327 Uiso 0.665(18) 1 calc PR B 2
C16' C -0.121(2) 1.1341(8) 0.7643(13) 0.160(5) Uani 0.665(18) 1 d P B 2
H16D H -0.2049 1.0940 0.8022 0.240 Uiso 0.665(18) 1 calc PR B 2
H16E H -0.1676 1.1922 0.7381 0.240 Uiso 0.665(18) 1 calc PR B 2
H16F H 0.0055 1.1704 0.8133 0.240 Uiso 0.665(18) 1 calc PR B 2
C17 C 0.4924(5) 0.8049(3) 0.9368(2) 0.0845(10) Uani 1 1 d . . .
H17 H 0.4594 0.7271 0.8905 0.101 Uiso 1 1 calc R . .
C18 C 0.6785(6) 0.8799(3) 0.9303(3) 0.1195(13) Uani 1 1 d . . .
H18A H 0.6709 0.8835 0.8557 0.179 Uiso 1 1 calc R . .
H18B H 0.7769 0.8484 0.9570 0.179 Uiso 1 1 calc R . .
H18C H 0.7083 0.9566 0.9741 0.179 Uiso 1 1 calc R . .
C19 C 0.4868(6) 0.7963(3) 1.0513(3) 0.1281(14) Uani 1 1 d . . .
H19A H 0.5100 0.8720 1.0950 0.192 Uiso 1 1 calc R . .
H19B H 0.5836 0.7655 1.0824 0.192 Uiso 1 1 calc R . .
H19C H 0.3631 0.7458 1.0494 0.192 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C9 117.4(2) . . ?
C3 O2 C10 115.1(2) . . ?
C4 O3 C11 117.7(2) . . ?
C13 O4 C12 116.2(2) . . ?
C13 O6 C14 118.9(3) . . ?
C12 O7 C17 118.5(2) . . ?
C7 N1 N2 111.8(2) . . ?
C12 N2 N1 112.7(2) . . ?
C2 C1 C6 119.4(2) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
O1 C2 C1 124.5(2) . . ?
O1 C2 C3 115.3(2) . . ?
C1 C2 C3 120.2(3) . . ?
O2 C3 C2 121.2(3) . . ?
O2 C3 C4 118.9(2) . . ?
C2 C3 C4 119.8(2) . . ?
O3 C4 C5 125.2(3) . . ?
O3 C4 C3 114.6(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 119.9(2) . . ?
C1 C6 C7 119.4(2) . . ?
N1 C7 C8 120.7(2) . . ?
N1 C7 C6 121.6(2) . . ?
C8 C7 C6 117.8(2) . . ?
N3 C8 C7 176.8(3) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 O7 124.5(3) . . ?
N2 C12 O4 127.0(3) . . ?
O7 C12 O4 108.2(3) . . ?
O5 C13 O6 128.7(3) . . ?
O5 C13 O4 125.0(3) . . ?
O6 C13 O4 106.3(3) . . ?
C15 C14 O6 109.2(7) . . ?
C15 C14 C16' 146.2(8) . . ?
O6 C14 C16' 102.6(6) . . ?
C15 C14 C16 120.6(13) . . ?
O6 C14 C16 118.3(12) . . ?
C16' C14 C16 28.3(14) . . ?
C15 C14 C15' 51.4(7) . . ?
O6 C14 C15' 105.9(6) . . ?
C16' C14 C15' 109.1(7) . . ?
C16 C14 C15' 81.8(13) . . ?
C15 C14 H14 101.6 . . ?
O6 C14 H14 101.6 . . ?
C16' C14 H14 82.7 . . ?
C16 C14 H14 101.6 . . ?
C15' C14 H14 146.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
O7 C17 C18 109.6(3) . . ?
O7 C17 C19 103.9(3) . . ?
C18 C17 C19 113.8(3) . . ?
O7 C17 H17 109.8 . . ?
C18 C17 H17 109.8 . . ?
C19 C17 H17 109.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.365(3) . ?
O1 C9 1.421(3) . ?
O2 C3 1.373(3) . ?
O2 C10 1.420(3) . ?
O3 C4 1.357(3) . ?
O3 C11 1.422(3) . ?
O4 C13 1.344(4) . ?
O4 C12 1.387(3) . ?
O5 C13 1.177(3) . ?
O6 C13 1.311(3) . ?
O6 C14 1.445(4) . ?
O7 C12 1.305(3) . ?
O7 C17 1.463(3) . ?
N1 C7 1.282(3) . ?
N1 N2 1.395(3) . ?
N2 C12 1.277(3) . ?
N3 C8 1.137(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(3) . ?
C3 C4 1.393(4) . ?
C4 C5 1.382(3) . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.478(3) . ?
C7 C8 1.438(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 C15 1.439(12) . ?
C14 C16' 1.450(13) . ?
C14 C16 1.47(3) . ?
C14 C15' 1.515(11) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 C18 1.479(4) . ?
C17 C19 1.506(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 N2 C12 -178.6(2) . . . . ?
C9 O1 C2 C1 -1.4(4) . . . . ?
C9 O1 C2 C3 -179.3(2) . . . . ?
C6 C1 C2 O1 -178.6(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C10 O2 C3 C2 -78.5(3) . . . . ?
C10 O2 C3 C4 104.2(3) . . . . ?
O1 C2 C3 O2 1.2(3) . . . . ?
C1 C2 C3 O2 -176.8(2) . . . . ?
O1 C2 C3 C4 178.5(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C11 O3 C4 C5 0.7(4) . . . . ?
C11 O3 C4 C3 -179.6(2) . . . . ?
O2 C3 C4 O3 -3.2(3) . . . . ?
C2 C3 C4 O3 179.5(2) . . . . ?
O2 C3 C4 C5 176.6(2) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
O3 C4 C5 C6 -178.9(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C1 C6 C7 179.3(2) . . . . ?
N2 N1 C7 C8 -3.0(4) . . . . ?
N2 N1 C7 C6 177.7(2) . . . . ?
C5 C6 C7 N1 2.4(4) . . . . ?
C1 C6 C7 N1 -175.5(2) . . . . ?
C5 C6 C7 C8 -176.8(2) . . . . ?
C1 C6 C7 C8 5.2(3) . . . . ?
N1 C7 C8 N3 -145(6) . . . . ?
C6 C7 C8 N3 35(6) . . . . ?
N1 N2 C12 O7 174.4(2) . . . . ?
N1 N2 C12 O4 1.9(4) . . . . ?
C17 O7 C12 N2 -6.8(5) . . . . ?
C17 O7 C12 O4 166.9(2) . . . . ?
C13 O4 C12 N2 -73.4(4) . . . . ?
C13 O4 C12 O7 113.1(3) . . . . ?
C14 O6 C13 O5 -3.9(5) . . . . ?
C14 O6 C13 O4 176.0(3) . . . . ?
C12 O4 C13 O5 -5.4(4) . . . . ?
C12 O4 C13 O6 174.7(2) . . . . ?
C13 O6 C14 C15 81.0(12) . . . . ?
C13 O6 C14 C16' -110.8(7) . . . . ?
C13 O6 C14 C16 -135.9(18) . . . . ?
C13 O6 C14 C15' 134.9(9) . . . . ?
C12 O7 C17 C18 90.7(3) . . . . ?
C12 O7 C17 C19 -147.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 44521403
