#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/67/2226771.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_2226771
loop_
_publ_author_name
'Tariq, Muhammad Ilyas'
'Sarfraz, Muhammad'
'Tahir, M. Nawaz'
'Ahmad, Shahbaz'
'Hussain, Ishtiaq'
_publ_section_title
;
 (2Z)-2-[(2,3-Dimethylphenyl)imino]-1,2-diphenylethanone
;
_journal_coeditor_code           BQ2227
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2078
_journal_paper_doi               10.1107/S1600536810028217
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H19 N O'
_chemical_formula_moiety         'C22 H19 N O'
_chemical_formula_sum            'C22 H19 N O'
_chemical_formula_weight         313.38
_chemical_name_systematic
;
(2Z)-2-[(2,3-Dimethylphenyl)imino]-1,2-diphenylethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 108.4480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3342(3)
_cell_length_b                   8.7021(2)
_cell_length_c                   15.6944(5)
_cell_measurement_reflns_used    2296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.75
_cell_volume                     1727.52(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.20
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13196
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.129
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0400
_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)+(0.0557P)²+0.2716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                2296
_reflns_number_total             3116
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2227.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226771
_cod_database_fobs_code          2226771
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.33949(10) 0.06238(15) -0.06560(8) 0.0853(5) Uani . . 1.000
N N1 0.15316(9) 0.23294(14) -0.01278(8) 0.0570(4) Uani . . 1.000
C C1 0.14965(10) 0.34191(17) -0.08138(10) 0.0534(5) Uani . . 1.000
C C2 0.13588(10) 0.49776(18) -0.06490(10) 0.0557(5) Uani . . 1.000
C C3 0.12551(11) 0.60342(18) -0.13434(11) 0.0621(5) Uani . . 1.000
C C4 0.12628(13) 0.5525(2) -0.21774(11) 0.0691(6) Uani . . 1.000
C C5 0.13790(14) 0.3994(2) -0.23354(11) 0.0708(6) Uani . . 1.000
C C6 0.15002(12) 0.29351(19) -0.16559(10) 0.0632(5) Uani . . 1.000
C C7 0.13588(14) 0.5497(2) 0.02641(11) 0.0749(7) Uani . . 1.000
C C8 0.11407(16) 0.7732(2) -0.11967(14) 0.0891(7) Uani . . 1.000
C C10 0.23292(11) 0.14528(16) 0.02009(9) 0.0501(5) Uani . . 1.000
C C11 0.23229(11) 0.02975(17) 0.08880(9) 0.0530(5) Uani . . 1.000
C C12 0.32515(13) -0.03892(19) 0.14156(11) 0.0663(6) Uani . . 1.000
C C13 0.32375(16) -0.1451(2) 0.20646(12) 0.0810(7) Uani . . 1.000
C C14 0.23045(18) -0.1860(2) 0.21891(13) 0.0847(8) Uani . . 1.000
C C15 0.13777(16) -0.1198(2) 0.16724(12) 0.0811(7) Uani . . 1.000
C C16 0.13822(13) -0.0116(2) 0.10313(11) 0.0656(6) Uani . . 1.000
C C17 0.33233(11) 0.15133(18) -0.00799(10) 0.0558(5) Uani . . 1.000
C C18 0.41638(11) 0.25999(18) 0.03844(10) 0.0575(5) Uani . . 1.000
C C19 0.51182(13) 0.2572(2) 0.01995(14) 0.0829(7) Uani . . 1.000
C C20 0.59158(15) 0.3559(3) 0.06489(19) 0.1088(10) Uani . . 1.000
C C21 0.57832(18) 0.4566(3) 0.1268(2) 0.1134(10) Uani . . 1.000
C C22 0.48486(16) 0.4608(2) 0.14604(14) 0.0894(8) Uani . . 1.000
C C23 0.40401(12) 0.36191(19) 0.10183(11) 0.0652(6) Uani . . 1.000
H H4 0.11880 0.62314 -0.26379 0.0830 Uiso . . 1.000
H H5 0.13760 0.36700 -0.29009 0.0849 Uiso . . 1.000
H H6 0.15842 0.18989 -0.17616 0.0758 Uiso . . 1.000
H H7A 0.20171 0.59963 0.05676 0.1123 Uiso . . 1.000
H H7B 0.12724 0.46230 0.06075 0.1123 Uiso . . 1.000
H H7C 0.07868 0.62036 0.02005 0.1123 Uiso . . 1.000
H H8A 0.11330 0.82866 -0.17276 0.1336 Uiso . . 1.000
H H8B 0.17250 0.80753 -0.06987 0.1336 Uiso . . 1.000
H H8C 0.04916 0.79136 -0.10707 0.1336 Uiso . . 1.000
H H12 0.38899 -0.01309 0.13306 0.0796 Uiso . . 1.000
H H13 0.38668 -0.18905 0.24194 0.0972 Uiso . . 1.000
H H14 0.22976 -0.25844 0.26227 0.1016 Uiso . . 1.000
H H15 0.07422 -0.14803 0.17551 0.0974 Uiso . . 1.000
H H16 0.07512 0.03397 0.06924 0.0787 Uiso . . 1.000
H H19 0.52156 0.18919 -0.02245 0.0995 Uiso . . 1.000
H H20 0.65549 0.35378 0.05280 0.1303 Uiso . . 1.000
H H21 0.63292 0.52304 0.15624 0.1360 Uiso . . 1.000
H H22 0.47601 0.52948 0.18847 0.1072 Uiso . . 1.000
H H23 0.34068 0.36404 0.11489 0.0783 Uiso . . 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C10 . . . 121.79(13) no
N1 C1 C2 . . . 118.62(13) no
N1 C1 C6 . . . 120.55(13) no
C2 C1 C6 . . . 120.57(14) no
C1 C2 C3 . . . 118.56(14) no
C1 C2 C7 . . . 120.39(14) no
C3 C2 C7 . . . 121.03(14) no
C2 C3 C4 . . . 119.84(15) no
C2 C3 C8 . . . 120.93(15) no
C4 C3 C8 . . . 119.23(15) no
C3 C4 C5 . . . 121.08(15) no
C4 C5 C6 . . . 120.06(15) no
C1 C6 C5 . . . 119.89(15) no
N1 C10 C11 . . . 120.34(14) no
N1 C10 C17 . . . 123.48(13) no
C11 C10 C17 . . . 116.18(13) no
C10 C11 C12 . . . 121.24(14) no
C10 C11 C16 . . . 120.57(14) no
C12 C11 C16 . . . 118.19(14) no
C11 C12 C13 . . . 120.71(17) no
C12 C13 C14 . . . 120.38(18) no
C13 C14 C15 . . . 119.79(18) no
C14 C15 C16 . . . 120.5(2) no
C11 C16 C15 . . . 120.48(17) no
O1 C17 C10 . . . 118.21(14) no
O1 C17 C18 . . . 123.39(15) no
C10 C17 C18 . . . 118.35(13) no
C17 C18 C19 . . . 119.27(14) no
C17 C18 C23 . . . 121.58(14) no
C19 C18 C23 . . . 119.13(15) no
C18 C19 C20 . . . 119.46(18) no
C19 C20 C21 . . . 120.9(2) no
C20 C21 C22 . . . 120.4(2) no
C21 C22 C23 . . . 119.4(2) no
C18 C23 C22 . . . 120.62(16) no
C3 C4 H4 . . . 119.00 no
C5 C4 H4 . . . 119.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C1 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C2 C7 H7A . . . 109.00 no
C2 C7 H7B . . . 109.00 no
C2 C7 H7C . . . 109.00 no
H7A C7 H7B . . . 109.00 no
H7A C7 H7C . . . 109.00 no
H7B C7 H7C . . . 109.00 no
C3 C8 H8A . . . 109.00 no
C3 C8 H8B . . . 109.00 no
C3 C8 H8C . . . 109.00 no
H8A C8 H8B . . . 109.00 no
H8A C8 H8C . . . 109.00 no
H8B C8 H8C . . . 109.00 no
C11 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C14 C13 H13 . . . 120.00 no
C13 C14 H14 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C14 C15 H15 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C11 C16 H16 . . . 120.00 no
C15 C16 H16 . . . 120.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C21 C22 H22 . . . 120.00 no
C23 C22 H22 . . . 120.00 no
C18 C23 H23 . . . 120.00 no
C22 C23 H23 . . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C17 . . 1.217(2) no
N1 C1 . . 1.4243(19) no
N1 C10 . . 1.2775(19) no
C1 C2 . . 1.404(2) no
C1 C6 . . 1.389(2) no
C2 C3 . . 1.399(2) no
C2 C7 . . 1.503(2) no
C3 C4 . . 1.385(2) no
C3 C8 . . 1.510(2) no
C4 C5 . . 1.373(2) no
C5 C6 . . 1.380(2) no
C10 C11 . . 1.476(2) no
C10 C17 . . 1.524(2) no
C11 C12 . . 1.388(2) no
C11 C16 . . 1.390(2) no
C12 C13 . . 1.380(2) no
C13 C14 . . 1.366(3) no
C14 C15 . . 1.372(3) no
C15 C16 . . 1.379(2) no
C17 C18 . . 1.471(2) no
C18 C19 . . 1.392(2) no
C18 C23 . . 1.381(2) no
C19 C20 . . 1.375(3) no
C20 C21 . . 1.361(4) no
C21 C22 . . 1.373(3) no
C22 C23 . . 1.382(3) no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7A . . 0.9600 no
C7 H7B . . 0.9600 no
C7 H7C . . 0.9600 no
C8 H8A . . 0.9600 no
C8 H8B . . 0.9600 no
C8 H8C . . 0.9600 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C15 H15 . . 0.9300 no
C16 H16 . . 0.9300 no
C19 H19 . . 0.9300 no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23 . . 0.9300 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 N1 3.2197(19) . . no
O1 C6 3.222(2) . . no
O1 C19 3.359(2) . 3_655 no
O1 H6 2.7200 . . no
O1 H19 2.5600 . . no
O1 H19 2.9200 . 3_655 no
N1 O1 3.2197(19) . . no
N1 C23 3.446(2) . . no
N1 H7B 2.3800 . . no
N1 H16 2.5700 . . no
N1 H23 2.9000 . . no
C1 C18 3.530(2) . . no
C3 C20 3.598(3) . 3_665 no
C6 C17 3.123(2) . . no
C6 O1 3.222(2) . . no
C7 C7 3.559(3) . 3_565 no
C12 C18 3.480(2) . . no
C17 C6 3.123(2) . . no
C18 C12 3.480(2) . . no
C18 C1 3.530(2) . . no
C18 C21 3.596(3) . 3_665 no
C19 C21 3.347(3) . 3_665 no
C19 C22 3.589(3) . 3_665 no
C19 O1 3.359(2) . 3_655 no
C20 C3 3.598(3) . 3_665 no
C20 C21 3.540(4) . 3_665 no
C20 C22 3.522(3) . 3_665 no
C21 C19 3.347(3) . 3_665 no
C21 C20 3.540(4) . 3_665 no
C21 C18 3.596(3) . 3_665 no
C22 C19 3.589(3) . 3_665 no
C22 C20 3.522(3) . 3_665 no
C23 N1 3.446(2) . . no
C2 H20 3.0200 . 3_665 no
C3 H20 2.8200 . 3_665 no
C5 H21 2.9900 . 3_665 no
C7 H8B 2.8300 . . no
C7 H8C 2.9400 . . no
C7 H7C 3.1000 . 3_565 no
C7 H23 3.1000 . . no
C8 H7A 3.0400 . . no
C8 H7C 2.7300 . . no
C10 H6 2.9500 . . no
C10 H23 2.5600 . . no
C11 H14 2.8900 . 2_555 no
C11 H8B 3.0500 . 1_545 no
C12 H14 3.0800 . 2_555 no
C14 H7A 3.0800 . 1_545 no
C14 H23 3.0800 . 2_545 no
C17 H6 2.9300 . . no
C17 H12 2.5400 . . no
C18 H12 2.8900 . . no
C20 H5 2.9000 . 4_555 no
C21 H5 3.1000 . 4_555 no
H4 H8A 2.3000 . . no
H5 C20 2.9000 . 4_454 no
H5 C21 3.1000 . 4_454 no
H6 O1 2.7200 . . no
H6 C10 2.9500 . . no
H6 C17 2.9300 . . no
H7A C8 3.0400 . . no
H7A C14 3.0800 . 1_565 no
H7B N1 2.3800 . . no
H7C C8 2.7300 . . no
H7C H8C 2.4200 . . no
H7C C7 3.1000 . 3_565 no
H8A H4 2.3000 . . no
H8B C7 2.8300 . . no
H8B C11 3.0500 . 1_565 no
H8C C7 2.9400 . . no
H8C H7C 2.4200 . . no
H8C H16 2.4600 . 3_565 no
H12 C17 2.5400 . . no
H12 C18 2.8900 . . no
H14 C11 2.8900 . 2_545 no
H14 C12 3.0800 . 2_545 no
H16 N1 2.5700 . . no
H16 H8C 2.4600 . 3_565 no
H16 H16 2.5200 . 3_555 no
H19 O1 2.5600 . . no
H19 O1 2.9200 . 3_655 no
H20 C2 3.0200 . 3_665 no
H20 C3 2.8200 . 3_665 no
H21 C5 2.9900 . 3_665 no
H23 N1 2.9000 . . no
H23 C7 3.1000 . . no
H23 C10 2.5600 . . no
H23 C14 3.0800 . 2_555 no
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
_geom_hbond_publ_flag
C7 H7B N1 . 0.96 2.38 2.849(2) 109 yes
C5 H5 Cg1 4_454 0.93 2.99 3.6636(19) 130 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C1 C2 . . . . -121.60(15) no
C10 N1 C1 C6 . . . . 64.3(2) no
C1 N1 C10 C11 . . . . -177.78(13) no
C1 N1 C10 C17 . . . . 2.0(2) no
N1 C1 C2 C3 . . . . -175.88(13) no
N1 C1 C2 C7 . . . . 6.1(2) no
C6 C1 C2 C3 . . . . -1.7(2) no
C6 C1 C2 C7 . . . . -179.80(15) no
N1 C1 C6 C5 . . . . 174.71(15) no
C2 C1 C6 C5 . . . . 0.7(2) no
C1 C2 C3 C4 . . . . 1.6(2) no
C1 C2 C3 C8 . . . . -177.99(15) no
C7 C2 C3 C4 . . . . 179.68(16) no
C7 C2 C3 C8 . . . . 0.1(2) no
C2 C3 C4 C5 . . . . -0.5(3) no
C8 C3 C4 C5 . . . . 179.14(18) no
C3 C4 C5 C6 . . . . -0.6(3) no
C4 C5 C6 C1 . . . . 0.5(3) no
N1 C10 C11 C12 . . . . -163.48(14) no
N1 C10 C11 C16 . . . . 15.6(2) no
C17 C10 C11 C12 . . . . 16.8(2) no
C17 C10 C11 C16 . . . . -164.10(14) no
N1 C10 C17 O1 . . . . -95.47(19) no
N1 C10 C17 C18 . . . . 86.93(18) no
C11 C10 C17 O1 . . . . 84.26(17) no
C11 C10 C17 C18 . . . . -93.34(16) no
C10 C11 C12 C13 . . . . 179.05(15) no
C16 C11 C12 C13 . . . . -0.1(2) no
C10 C11 C16 C15 . . . . 179.87(15) no
C12 C11 C16 C15 . . . . -1.0(2) no
C11 C12 C13 C14 . . . . 1.0(3) no
C12 C13 C14 C15 . . . . -0.7(3) no
C13 C14 C15 C16 . . . . -0.4(3) no
C14 C15 C16 C11 . . . . 1.2(3) no
O1 C17 C18 C19 . . . . -3.6(2) no
O1 C17 C18 C23 . . . . 178.28(16) no
C10 C17 C18 C19 . . . . 173.91(15) no
C10 C17 C18 C23 . . . . -4.3(2) no
C17 C18 C19 C20 . . . . -178.35(19) no
C23 C18 C19 C20 . . . . -0.1(3) no
C17 C18 C23 C22 . . . . 178.62(16) no
C19 C18 C23 C22 . . . . 0.5(3) no
C18 C19 C20 C21 . . . . -0.3(4) no
C19 C20 C21 C22 . . . . 0.4(4) no
C20 C21 C22 C23 . . . . -0.1(4) no
C21 C22 C23 C18 . . . . -0.3(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745581
2 PubChem 90733404
