#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:49:58 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238810.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_2238810
loop_
_publ_author_name
'Thirunavukkarasu, A.'
'Silambarasan, A.'
'Chakkaravarthi, G.'
'Mohankumar, R.'
'Umarani, P. R.'
_publ_section_title
;
1H-Benzotriazole--4-hydroxybenzoic acid (1/1)
;
_journal_coeditor_code VM2200
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o1605
_journal_paper_doi 10.1107/S1600536813026767
_journal_volume 69
_journal_year 2013
_chemical_formula_iupac 'C6 H5 N3, C7 H6 O3'
_chemical_formula_moiety 'C6 H5 N3, C7 H6 O3'
_chemical_formula_sum 'C13 H11 N3 O3'
_chemical_formula_weight 257.25
_chemical_name_systematic
;
1H-Benzotriazole--4-hydroxybenzoic acid (1/1)
;
_space_group_IT_number 33
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_Hall 'P 2c -2n'
_symmetry_space_group_name_H-M 'P n a 21'
_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 90.00
_cell_formula_units_Z 4
_cell_length_a 17.3634(13)
_cell_length_b 11.4669(9)
_cell_length_c 6.0818(4)
_cell_measurement_reflns_used 2578
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 25.2
_cell_measurement_theta_min 2.1
_cell_volume 1210.91(15)
_computing_cell_refinement 'SAINT (Bruker, 2004)'
_computing_data_collection 'APEX2 (Bruker, 2004)'
_computing_data_reduction 'SAINT (Bruker, 2004)'
_computing_molecular_graphics 'PLATON (Spek, 2009)'
_computing_publication_material 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'Bruker Kappa APEXII CCD'
_diffrn_measurement_method '\w and \f scan'
_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 0.0334
_diffrn_reflns_av_sigmaI/netI 0.0317
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 4
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_number 6611
_diffrn_reflns_theta_full 26.83
_diffrn_reflns_theta_max 26.83
_diffrn_reflns_theta_min 2.13
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.103
_exptl_absorpt_correction_T_max 0.9756
_exptl_absorpt_correction_T_min 0.9697
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.411
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 536
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.24
_refine_diff_density_max 0.147
_refine_diff_density_min -0.112
_refine_ls_extinction_coef 0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref 1.042
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 174
_refine_ls_number_reflns 2195
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.042
_refine_ls_R_factor_all 0.0374
_refine_ls_R_factor_gt 0.0307
_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/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0700
_refine_ls_wR_factor_ref 0.0740
_reflns_number_gt 1925
_reflns_number_total 2195
_reflns_threshold_expression I>2sigma(I)
_iucr_refine_instructions_details
;
TITL I in Pna2(1)
CELL 0.71073 17.3634 11.4669 6.0818 90.000 90.000 90.000
ZERR 4.00 0.0013 0.0009 0.0004 0.000 0.000 0.000
LATT -1
SYMM - X, - Y, 1/2 + Z
SYMM 1/2 - X, 1/2 + Y, 1/2 + Z
SYMM 1/2 + X, 1/2 - Y, Z
SFAC C H N O
UNIT 52 44 12 12
MERG 2
FMAP 2
PLAN 20
SIZE 0.24 0.26 0.30
TEMP 22
ACTA
BOND $H
CONF
HTAB N1 N2_$1
EQIV $1 -x,2-y,1/2+z
HTAB O2 N3_$2
EQIV $2 1/2+x,3/2-y,1+z
HTAB O3 O1_$3
EQIV $3 1/2-x,1/2+y,-1/2+z
HTAB C13 O3_$4
EQIV $4 x,y,1+z
L.S. 4
WGHT 0.036200 0.057700
EXTI 0.024955
FVAR 0.76048
C7 1 0.376685 0.744710 0.759394 11.00000 0.03660 0.03253 =
0.03979 -0.00201 0.00310 -0.00209
C4 1 0.324438 0.797945 0.598393 11.00000 0.03462 0.03379 =
0.03758 -0.00318 0.00218 -0.00220
C3 1 0.302444 0.737274 0.411223 11.00000 0.05094 0.03773 =
0.04847 -0.01186 -0.00507 0.00826
AFIX 43
H3 2 0.320365 0.661720 0.389488 11.00000 -1.20000
AFIX 0
C2 1 0.254820 0.786751 0.258057 11.00000 0.05748 0.04668 =
0.04342 -0.01858 -0.00934 0.00838
AFIX 43
H2 2 0.241636 0.745156 0.132296 11.00000 -1.20000
AFIX 0
C1 1 0.226181 0.897933 0.288711 11.00000 0.03914 0.04054 =
0.03587 -0.00290 -0.00007 0.00051
C6 1 0.246052 0.958907 0.476164 11.00000 0.04800 0.03026 =
0.04676 -0.00816 -0.00407 0.00286
AFIX 43
H6 2 0.226087 1.033121 0.499718 11.00000 -1.20000
AFIX 0
C5 1 0.295353 0.910329 0.628649 11.00000 0.04627 0.03749 =
0.04183 -0.01010 -0.00624 -0.00137
AFIX 43
H5 2 0.309337 0.952796 0.752657 11.00000 -1.20000
AFIX 0
N2 3 -0.009457 0.889525 0.249827 11.00000 0.05908 0.03513 =
0.04882 0.00166 -0.00697 -0.00286
C9 1 0.033832 0.726304 0.382396 11.00000 0.03794 0.03184 =
0.03358 -0.00331 -0.00011 -0.00298
C8 1 0.056157 0.813406 0.527981 11.00000 0.03966 0.03241 =
0.03763 -0.00526 0.00331 -0.00296
C13 1 0.097296 0.789679 0.719941 11.00000 0.05269 0.05384 =
0.03907 -0.01276 -0.00532 -0.00309
AFIX 43
H13 2 0.111745 0.848022 0.817823 11.00000 -1.20000
AFIX 0
C12 1 0.114902 0.675198 0.754438 11.00000 0.05626 0.06099 =
0.04446 0.00091 -0.01245 0.00524
AFIX 43
H12 2 0.141902 0.655070 0.880934 11.00000 -1.20000
AFIX 0
C11 1 0.093983 0.586528 0.607062 11.00000 0.05823 0.04052 =
0.05741 0.00230 -0.00912 0.00632
AFIX 43
H11 2 0.108304 0.510061 0.637487 11.00000 -1.20000
AFIX 0
C10 1 0.053466 0.609390 0.421580 11.00000 0.05240 0.03257 =
0.05279 -0.00737 -0.00565 -0.00062
AFIX 43
H10 2 0.039327 0.550376 0.324764 11.00000 -1.20000
AFIX 0
N3 3 -0.006499 0.777729 0.214586 11.00000 0.05190 0.03298 =
0.04056 -0.00036 -0.00580 -0.00219
N1 3 0.027924 0.911925 0.437660 11.00000 0.05869 0.02952 =
0.04859 -0.00855 -0.00088 -0.00427
AFIX 43
H1 2 0.033246 0.980348 0.493532 11.00000 -1.20000
AFIX 0
O1 4 0.389418 0.639691 0.771190 11.00000 0.05332 0.03226 =
0.05601 -0.00081 -0.00654 0.00038
O2 4 0.409728 0.819326 0.892512 11.00000 0.06299 0.03393 =
0.05422 -0.00361 -0.02209 0.00145
AFIX 83
H2A 2 0.438004 0.784263 0.977902 11.00000 -1.50000
AFIX 0
O3 4 0.179067 0.942457 0.132308 11.00000 0.06537 0.05088 =
0.04300 -0.00887 -0.01466 0.01448
AFIX 147
H3A 2 0.162668 1.005975 0.172855 11.00000 -1.50000
HKLF 4
REM I in Pna2(1)
REM R1 = 0.0307 for 1925 Fo > 4sig(Fo) and 0.0374 for all 2195 data
REM 174 parameters refined using 1 restraints
END
WGHT 0.0362 0.0577
REM Highest difference peak 0.147, deepest hole -0.112, 1-sigma level 0.029
Q1 1 0.0662 0.7736 0.4182 11.00000 0.05 0.15
Q2 1 0.3086 0.8364 0.6236 11.00000 0.05 0.13
Q3 1 0.3685 0.7843 0.6223 11.00000 0.05 0.13
Q4 1 0.3300 0.8610 0.5914 11.00000 0.05 0.12
Q5 1 -0.0371 0.7380 0.1386 11.00000 0.05 0.12
Q6 1 0.2466 0.7483 0.3839 11.00000 0.05 0.11
Q7 1 0.3585 0.6770 0.7846 11.00000 0.05 0.11
Q8 1 0.3432 0.7813 0.6912 11.00000 0.05 0.11
Q9 1 0.3909 0.8942 0.8974 11.00000 0.05 0.11
Q10 1 0.0351 0.6791 0.3936 11.00000 0.05 0.11
Q11 1 0.0316 0.7505 0.4945 11.00000 0.05 0.11
Q12 1 0.2598 0.9403 0.3466 11.00000 0.05 0.11
Q13 1 0.2157 0.8227 0.3109 11.00000 0.05 0.10
Q14 1 0.2985 0.7829 0.3024 11.00000 0.05 0.10
Q15 1 0.3248 0.7840 0.5088 11.00000 0.05 0.10
Q16 1 0.0111 0.5603 0.4160 11.00000 0.05 0.09
Q17 1 0.3696 0.7818 0.8941 11.00000 0.05 0.09
Q18 1 0.1875 0.6745 0.1634 11.00000 0.05 0.09
Q19 1 0.0662 0.8021 0.6156 11.00000 0.05 0.09
Q20 1 0.1606 0.8453 0.7666 11.00000 0.05 0.09
;
_cod_data_source_file vm2200.cif
_cod_data_source_block I
_cod_database_code 2238810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C7 0.37669(8) 0.74471(13) 0.7594(3) 0.0363(4) Uani d . 1 1
C C4 0.32444(9) 0.79794(14) 0.5984(3) 0.0353(4) Uani d . 1 1
C C3 0.30244(10) 0.73727(15) 0.4112(3) 0.0457(4) Uani d . 1 1
H H3 0.3204 0.6617 0.3895 0.055 Uiso calc R 1 1
C C2 0.25482(10) 0.78675(16) 0.2581(3) 0.0492(5) Uani d . 1 1
H H2 0.2416 0.7452 0.1323 0.059 Uiso calc R 1 1
C C1 0.22618(9) 0.89793(15) 0.2887(3) 0.0385(4) Uani d . 1 1
C C6 0.24605(9) 0.95891(15) 0.4762(3) 0.0417(4) Uani d . 1 1
H H6 0.2261 1.0331 0.4997 0.050 Uiso calc R 1 1
C C5 0.29535(10) 0.91033(14) 0.6286(3) 0.0419(4) Uani d . 1 1
H H5 0.3093 0.9528 0.7527 0.050 Uiso calc R 1 1
N N2 -0.00946(8) 0.88952(13) 0.2498(3) 0.0477(4) Uani d . 1 1
C C9 0.03383(9) 0.72630(14) 0.3824(3) 0.0345(4) Uani d . 1 1
C C8 0.05616(10) 0.81341(14) 0.5280(3) 0.0366(4) Uani d . 1 1
C C13 0.09730(10) 0.78968(17) 0.7199(3) 0.0485(5) Uani d . 1 1
H H13 0.1117 0.8480 0.8178 0.058 Uiso calc R 1 1
C C12 0.11490(10) 0.67520(17) 0.7544(4) 0.0539(5) Uani d . 1 1
H H12 0.1419 0.6551 0.8809 0.065 Uiso calc R 1 1
C C11 0.09398(12) 0.58653(16) 0.6071(3) 0.0521(5) Uani d . 1 1
H H11 0.1083 0.5101 0.6375 0.062 Uiso calc R 1 1
C C10 0.05347(10) 0.60939(14) 0.4216(3) 0.0459(4) Uani d . 1 1
H H10 0.0393 0.5504 0.3248 0.055 Uiso calc R 1 1
N N3 -0.00650(8) 0.77773(12) 0.2146(2) 0.0418(3) Uani d . 1 1
N N1 0.02792(8) 0.91193(12) 0.4377(3) 0.0456(4) Uani d . 1 1
H H1 0.0332 0.9803 0.4935 0.055 Uiso calc R 1 1
O O1 0.38942(6) 0.63969(10) 0.7712(2) 0.0472(3) Uani d . 1 1
O O2 0.40973(7) 0.81933(10) 0.8925(2) 0.0504(3) Uani d . 1 1
H H2A 0.4380 0.7843 0.9779 0.076 Uiso calc R 1 1
O O3 0.17907(8) 0.94246(11) 0.13231(19) 0.0531(4) Uani d . 1 1
H H3A 0.1627 1.0060 0.1729 0.080 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C7 0.0366(8) 0.0325(9) 0.0398(9) -0.0021(6) 0.0031(7) -0.0020(9)
C4 0.0346(8) 0.0338(8) 0.0376(9) -0.0022(6) 0.0022(7) -0.0032(7)
C3 0.0509(10) 0.0377(9) 0.0485(11) 0.0083(7) -0.0051(9) -0.0119(10)
C2 0.0575(10) 0.0467(10) 0.0434(11) 0.0084(8) -0.0093(10) -0.0186(9)
C1 0.0391(8) 0.0405(9) 0.0359(9) 0.0005(7) -0.0001(7) -0.0029(8)
C6 0.0480(9) 0.0303(8) 0.0468(10) 0.0029(7) -0.0041(8) -0.0082(7)
C5 0.0463(9) 0.0375(9) 0.0418(10) -0.0014(7) -0.0062(8) -0.0101(8)
N2 0.0591(9) 0.0351(8) 0.0488(9) -0.0029(6) -0.0070(8) 0.0017(7)
C9 0.0379(8) 0.0318(8) 0.0336(9) -0.0030(6) -0.0001(7) -0.0033(7)
C8 0.0397(9) 0.0324(9) 0.0376(9) -0.0030(7) 0.0033(7) -0.0053(7)
C13 0.0527(10) 0.0538(12) 0.0391(10) -0.0031(8) -0.0053(8) -0.0128(10)
C12 0.0563(11) 0.0610(12) 0.0445(11) 0.0052(9) -0.0124(10) 0.0009(11)
C11 0.0582(11) 0.0405(11) 0.0574(12) 0.0063(8) -0.0091(10) 0.0023(10)
C10 0.0524(10) 0.0326(9) 0.0528(12) -0.0006(7) -0.0056(10) -0.0074(9)
N3 0.0519(8) 0.0330(8) 0.0406(8) -0.0022(6) -0.0058(7) -0.0004(7)
N1 0.0587(9) 0.0295(7) 0.0486(9) -0.0043(6) -0.0009(8) -0.0086(7)
O1 0.0533(7) 0.0323(7) 0.0560(8) 0.0004(5) -0.0065(6) -0.0008(7)
O2 0.0630(7) 0.0339(7) 0.0542(8) 0.0015(5) -0.0221(7) -0.0036(6)
O3 0.0654(8) 0.0509(8) 0.0430(7) 0.0145(6) -0.0147(6) -0.0089(6)
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
O1 C7 O2 121.74(15)
O1 C7 C4 123.97(15)
O2 C7 C4 114.28(13)
C3 C4 C5 118.12(15)
C3 C4 C7 120.59(15)
C5 C4 C7 121.30(15)
C2 C3 C4 121.11(16)
C2 C3 H3 119.4
C4 C3 H3 119.4
C3 C2 C1 120.55(16)
C3 C2 H2 119.7
C1 C2 H2 119.7
O3 C1 C2 118.07(15)
O3 C1 C6 122.67(15)
C2 C1 C6 119.26(16)
C5 C6 C1 120.36(15)
C5 C6 H6 119.8
C1 C6 H6 119.8
C6 C5 C4 120.56(15)
C6 C5 H5 119.7
C4 C5 H5 119.7
N3 N2 N1 108.09(14)
N3 C9 C8 107.91(14)
N3 C9 C10 131.39(15)
C8 C9 C10 120.69(16)
N1 C8 C9 103.95(15)
N1 C8 C13 133.65(17)
C9 C8 C13 122.39(16)
C12 C13 C8 115.53(17)
C12 C13 H13 122.2
C8 C13 H13 122.2
C13 C12 C11 122.75(19)
C13 C12 H12 118.6
C11 C12 H12 118.6
C10 C11 C12 121.73(17)
C10 C11 H11 119.1
C12 C11 H11 119.1
C11 C10 C9 116.89(16)
C11 C10 H10 121.6
C9 C10 H10 121.6
N2 N3 C9 108.75(14)
N2 N1 C8 111.29(14)
N2 N1 H1 124.4
C8 N1 H1 124.4
C7 O2 H2A 109.5
C1 O3 H3A 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C7 O1 1.2265(18)
C7 O2 1.3102(19)
C7 C4 1.468(2)
C4 C3 1.388(2)
C4 C5 1.396(2)
C3 C2 1.369(2)
C3 H3 0.9300
C2 C1 1.381(2)
C2 H2 0.9300
C1 O3 1.3545(19)
C1 C6 1.381(2)
C6 C5 1.380(2)
C6 H6 0.9300
C5 H5 0.9300
N2 N3 1.3008(19)
N2 N1 1.339(2)
C9 N3 1.371(2)
C9 C8 1.390(2)
C9 C10 1.404(2)
C8 N1 1.348(2)
C8 C13 1.395(3)
C13 C12 1.364(3)
C13 H13 0.9300
C12 C11 1.403(3)
C12 H12 0.9300
C11 C10 1.355(3)
C11 H11 0.9300
C10 H10 0.9300
N1 H1 0.8600
O2 H2A 0.8200
O3 H3A 0.8200
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
N1 H1 N2 2_575 0.86 2.20 2.982(2) 152 y
O2 H2A N3 4_566 0.82 1.87 2.6817(19) 169 y
O3 H3A O1 3_554 0.82 1.88 2.6912(17) 171 y
C13 H13 O3 1_556 0.93 2.49 3.373(2) 159 y
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
O1 C7 C4 C3 -18.0(2)
O2 C7 C4 C3 161.82(15)
O1 C7 C4 C5 161.86(16)
O2 C7 C4 C5 -18.3(2)
C5 C4 C3 C2 1.3(3)
C7 C4 C3 C2 -178.86(17)
C4 C3 C2 C1 -1.3(3)
C3 C2 C1 O3 -179.75(16)
C3 C2 C1 C6 -0.1(3)
O3 C1 C6 C5 -178.87(16)
C2 C1 C6 C5 1.5(3)
C1 C6 C5 C4 -1.5(3)
C3 C4 C5 C6 0.1(2)
C7 C4 C5 C6 -179.74(16)
N3 C9 C8 N1 -0.18(17)
C10 C9 C8 N1 179.72(16)
N3 C9 C8 C13 178.84(16)
C10 C9 C8 C13 -1.3(3)
N1 C8 C13 C12 179.32(19)
C9 C8 C13 C12 0.6(3)
C8 C13 C12 C11 0.6(3)
C13 C12 C11 C10 -1.2(3)
C12 C11 C10 C9 0.5(3)
N3 C9 C10 C11 -179.47(17)
C8 C9 C10 C11 0.6(2)
N1 N2 N3 C9 -0.20(18)
C8 C9 N3 N2 0.25(18)
C10 C9 N3 N2 -179.65(18)
N3 N2 N1 C8 0.09(19)
C9 C8 N1 N2 0.06(18)
C13 C8 N1 N2 -178.79(18)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139086172