#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/46/4024606.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_4024606
loop_
_publ_author_name
'Carlos Saavedra'
'Rosendo Hernández'
'Alicia Boto'
'Eleuterio Álvarez'
_publ_section_title
;
Catalytic, One-Pot Synthesis of β-Amino Acids from α-Amino Acids.
Preparation of α,β-Peptide Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4655
_journal_page_last               4665
_journal_paper_doi               10.1021/jo9004487
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C20 H29 I N2 O4'
_chemical_formula_sum            'C20 H29 I N2 O4'
_chemical_formula_weight         488.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.1051(6)
_cell_length_b                   12.1051(6)
_cell_length_c                   27.288(3)
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.96
_cell_volume                     3462.8(5)
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
; 
 Bruker-Nonius X8kappa APEX II CCD area detector' 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20266
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.8717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical 
 X-ray Solutions, Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0598
_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/[σ²(Fo²)+(0.0117P)²+3.6131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                3004
_reflns_number_total             4472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9004487_si_005.cif
_cod_data_source_block           81
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(5)
_cod_database_code               4024606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
I1 I 1.80447(5) 1.27814(7) 0.18148(3) 0.1068(3) Uani 1 1 d . . .
O1 O 0.5156(4) 0.5321(4) 0.19596(17) 0.0598(13) Uani 1 1 d . . .
O2 O 0.3822(4) 0.5942(4) 0.22392(19) 0.0699(15) Uani 1 1 d . . .
O3 O 1.2113(4) 1.0108(4) 0.29748(14) 0.0482(12) Uani 1 1 d . . .
O1' O 0.9355(4) 0.8741(4) 0.19001(14) 0.0434(10) Uani 1 1 d . . .
N1 N 0.8275(4) 0.8480(4) 0.26058(15) 0.0318(11) Uani 1 1 d D . .
H1N H 0.846(5) 0.885(5) 0.2923(11) 0.038 Uiso 1 1 d D . .
N2 N 1.1543(4) 1.0796(5) 0.23079(16) 0.0317(12) Uani 1 1 d D . .
H2N H 1.173(5) 1.120(4) 0.2005(11) 0.038 Uiso 1 1 d D . .
C1 C 0.4989(6) 0.6099(6) 0.2159(2) 0.0424(16) Uani 1 1 d . . .
C2 C 0.6033(5) 0.7399(5) 0.2320(2) 0.0347(14) Uani 1 1 d . . .
C3 C 0.7184(5) 0.7254(5) 0.2496(2) 0.0331(14) Uani 1 1 d . . .
H3 H 0.7423 0.6860 0.2223 0.040 Uiso 1 1 calc R . .
C4 C 0.6866(6) 0.6393(6) 0.2951(2) 0.0463(17) Uani 1 1 d . . .
H4A H 0.6659 0.6795 0.3225 0.056 Uiso 1 1 calc R . .
H4B H 0.6093 0.5565 0.2881 0.056 Uiso 1 1 calc R . .
C5 C 0.7915(9) 0.6141(9) 0.3116(3) 0.084(3) Uani 1 1 d . . .
H5 H 0.8709 0.6984 0.3162 0.101 Uiso 1 1 calc R . .
C6 C 0.7558(9) 0.5459(10) 0.3617(4) 0.139(5) Uani 1 1 d . . .
H6A H 0.6776 0.4631 0.3583 0.109 Uiso 1 1 calc R . .
H6B H 0.7418 0.5983 0.3855 0.109 Uiso 1 1 calc R . .
H6C H 0.8253 0.5329 0.3730 0.109 Uiso 1 1 calc R . .
C7 C 0.5599(5) 0.7995(6) 0.2719(2) 0.0469(17) Uani 1 1 d . . .
H7A H 0.4937 0.8151 0.2587 0.070 Uiso 1 1 calc R . .
H7B H 0.6329 0.8804 0.2827 0.070 Uiso 1 1 calc R . .
H7C H 0.5256 0.7410 0.2999 0.070 Uiso 1 1 calc R . .
C8 C 0.6420(5) 0.8256(6) 0.1866(2) 0.0479(17) Uani 1 1 d . . .
H8A H 0.6754 0.7920 0.1616 0.072 Uiso 1 1 calc R . .
H8B H 0.7080 0.9123 0.1956 0.072 Uiso 1 1 calc R . .
H8C H 0.5674 0.8273 0.1737 0.072 Uiso 1 1 calc R . .
C9 C 0.8185(14) 0.5423(13) 0.2765(4) 0.185(7) Uani 1 1 d . . .
H9A H 0.7396 0.4816 0.2597 0.148 Uiso 1 1 calc R . .
H9B H 0.8543 0.4958 0.2933 0.148 Uiso 1 1 calc R . .
H9C H 0.8802 0.6006 0.2524 0.148 Uiso 1 1 calc R . .
C10 C 0.2760(7) 0.4742(8) 0.2068(3) 0.098(3) Uani 1 1 d . . .
H10A H 0.2771 0.4716 0.1710 0.146 Uiso 1 1 calc R . .
H10B H 0.1956 0.4668 0.2179 0.146 Uiso 1 1 calc R . .
H10C H 0.2839 0.4032 0.2201 0.146 Uiso 1 1 calc R . .
C11 C 1.2369(5) 1.0614(5) 0.25721(19) 0.0304(13) Uani 1 1 d . . .
C12 C 1.3676(5) 1.1097(5) 0.2360(2) 0.0297(13) Uani 1 1 d . . .
C13 C 1.4426(6) 1.0658(6) 0.2546(2) 0.0419(16) Uani 1 1 d . . .
H13 H 1.4089 1.0014 0.2791 0.050 Uiso 1 1 calc R . .
C14 C 1.5668(6) 1.1128(6) 0.2388(2) 0.0462(17) Uani 1 1 d . . .
H14 H 1.6180 1.0816 0.2527 0.055 Uiso 1 1 calc R . .
C15 C 1.6148(6) 1.2026(7) 0.2037(2) 0.055(2) Uani 1 1 d . . .
C16 C 1.5417(7) 1.2485(8) 0.1846(3) 0.090(3) Uani 1 1 d . . .
H16 H 1.5768 1.3132 0.1603 0.108 Uiso 1 1 calc R . .
C17 C 1.4172(6) 1.2029(7) 0.1999(3) 0.069(3) Uani 1 1 d . . .
H17 H 1.3667 1.2347 0.1859 0.083 Uiso 1 1 calc R . .
C1' C 0.9268(5) 0.9118(5) 0.23060(19) 0.0277(13) Uani 1 1 d . . .
C2' C 1.0277(5) 1.0411(5) 0.24918(18) 0.0298(13) Uani 1 1 d . . .
H2' H 1.0300 1.0367 0.2857 0.036 Uiso 1 1 calc R . .
C3' C 0.9916(6) 1.1408(6) 0.2357(2) 0.0437(16) Uani 1 1 d . . .
H3'1 H 1.0559 1.2240 0.2487 0.066 Uiso 1 1 calc R . .
H3'2 H 0.9082 1.1168 0.2498 0.066 Uiso 1 1 calc R . .
H3'3 H 0.9876 1.1459 0.2000 0.066 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'
I I -0.4742 1.8119 '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
C1 O2 C10 115.4(6) . . ?
C1' N1 C3 124.3(5) . . ?
C1' N1 H1N 111(3) . . ?
C3 N1 H1N 124(3) . . ?
C11 N2 C2' 121.1(4) . . ?
C11 N2 H2N 124(3) . . ?
C2' N2 H2N 115(3) . . ?
O1 C1 O2 123.0(6) . . ?
O1 C1 C2 125.0(6) . . ?
O2 C1 C2 111.8(6) . . ?
C1 C2 C8 106.5(5) . . ?
C1 C2 C7 113.1(5) . . ?
C8 C2 C7 108.5(5) . . ?
C1 C2 C3 107.5(5) . . ?
C8 C2 C3 109.6(5) . . ?
C7 C2 C3 111.6(5) . . ?
N1 C3 C4 108.6(4) . . ?
N1 C3 C2 110.9(5) . . ?
C4 C3 C2 112.8(5) . . ?
N1 C3 H3 108.2 . . ?
C4 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
C5 C4 C3 115.1(6) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C9 C5 C4 113.0(8) . . ?
C9 C5 C6 110.8(9) . . ?
C4 C5 C6 109.4(8) . . ?
C9 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 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 N2 123.1(5) . . ?
O3 C11 C12 119.7(5) . . ?
N2 C11 C12 117.2(4) . . ?
C13 C12 C17 118.8(5) . . ?
C13 C12 C11 118.9(5) . . ?
C17 C12 C11 122.3(5) . . ?
C12 C13 C14 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 I1 119.7(5) . . ?
C16 C15 I1 120.4(5) . . ?
C15 C16 C17 121.5(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.7(6) . . ?
C16 C17 H17 120.6 . . ?
C12 C17 H17 120.6 . . ?
O1' C1' N1 124.1(5) . . ?
O1' C1' C2' 121.0(5) . . ?
N1 C1' C2' 114.9(4) . . ?
N2 C2' C3' 109.8(4) . . ?
N2 C2' C1' 113.2(5) . . ?
C3' C2' C1' 109.7(4) . . ?
N2 C2' H2' 108.0 . . ?
C3' C2' H2' 108.0 . . ?
C1' C2' H2' 108.0 . . ?
C2' C3' H3'1 109.5 . . ?
C2' C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2' C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
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
I1 C15 2.092(6) . ?
O1 C1 1.188(7) . ?
O2 C1 1.347(7) . ?
O2 C10 1.453(8) . ?
O3 C11 1.220(6) . ?
O1' C1' 1.222(6) . ?
N1 C1' 1.335(6) . ?
N1 C3 1.442(7) . ?
N1 H1N 0.95(4) . ?
N2 C11 1.337(7) . ?
N2 C2' 1.450(7) . ?
N2 H2N 0.93(4) . ?
C1 C2 1.509(8) . ?
C2 C8 1.530(8) . ?
C2 C7 1.537(8) . ?
C2 C3 1.565(8) . ?
C3 C4 1.542(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.515(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.438(13) . ?
C5 C6 1.542(12) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.501(7) . ?
C12 C13 1.360(7) . ?
C12 C17 1.388(8) . ?
C13 C14 1.385(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.345(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.362(8) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C1' C2' 1.512(7) . ?
C2' C3' 1.520(8) . ?
C2' H2' 1.0000 . ?
C3' H3'1 0.9800 . ?
C3' H3'2 0.9800 . ?
C3' H3'3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O3 0.93(4) 2.14(2) 3.067(6) 175(5) 6_654
N1 H1N O1' 0.95(4) 1.84(2) 2.789(5) 174(5) 5_565
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
C10 O2 C1 O1 0.4(10) . . . . ?
C10 O2 C1 C2 176.6(6) . . . . ?
O1 C1 C2 C8 81.8(8) . . . . ?
O2 C1 C2 C8 -94.2(6) . . . . ?
O1 C1 C2 C7 -159.2(6) . . . . ?
O2 C1 C2 C7 24.8(7) . . . . ?
O1 C1 C2 C3 -35.6(8) . . . . ?
O2 C1 C2 C3 148.3(5) . . . . ?
C1' N1 C3 C4 135.0(6) . . . . ?
C1' N1 C3 C2 -100.6(6) . . . . ?
C1 C2 C3 N1 173.7(4) . . . . ?
C8 C2 C3 N1 58.4(6) . . . . ?
C7 C2 C3 N1 -61.8(6) . . . . ?
C1 C2 C3 C4 -64.3(6) . . . . ?
C8 C2 C3 C4 -179.6(5) . . . . ?
C7 C2 C3 C4 60.2(6) . . . . ?
N1 C3 C4 C5 -60.9(8) . . . . ?
C2 C3 C4 C5 175.8(6) . . . . ?
C3 C4 C5 C9 -65.1(11) . . . . ?
C3 C4 C5 C6 171.0(7) . . . . ?
C2' N2 C11 O3 0.9(9) . . . . ?
C2' N2 C11 C12 -177.4(5) . . . . ?
O3 C11 C12 C13 18.4(8) . . . . ?
N2 C11 C12 C13 -163.3(5) . . . . ?
O3 C11 C12 C17 -158.0(6) . . . . ?
N2 C11 C12 C17 20.3(8) . . . . ?
C17 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 C14 -175.8(6) . . . . ?
C12 C13 C14 C15 -1.0(10) . . . . ?
C13 C14 C15 C16 1.3(11) . . . . ?
C13 C14 C15 I1 177.9(5) . . . . ?
C14 C15 C16 C17 -1.3(14) . . . . ?
I1 C15 C16 C17 -177.9(7) . . . . ?
C15 C16 C17 C12 1.0(14) . . . . ?
C13 C12 C17 C16 -0.7(11) . . . . ?
C11 C12 C17 C16 175.7(7) . . . . ?
C3 N1 C1' O1' 1.2(9) . . . . ?
C3 N1 C1' C2' 177.7(5) . . . . ?
C11 N2 C2' C3' 140.5(5) . . . . ?
C11 N2 C2' C1' -96.5(6) . . . . ?
O1' C1' C2' N2 -31.8(7) . . . . ?
N1 C1' C2' N2 151.6(5) . . . . ?
O1' C1' C2' C3' 91.1(6) . . . . ?
N1 C1' C2' C3' -85.4(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658970
