#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/76/2017629.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_2017629
loop_
_publ_author_name
'López, Gerson'
'Jaramillo, L. Marina'
'Abonia, Rodrigo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 Hydrogen-bonding patterns in three substituted
 N-benzyl-N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)acetamides
;
_journal_coeditor_code           SK3367
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o168
_journal_page_last               o173
_journal_paper_doi               10.1107/S0108270110006244
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H26 Cl N3 O2'
_chemical_formula_moiety         'C23 H26 Cl N3 O2'
_chemical_formula_sum            'C23 H26 Cl N3 O2'
_chemical_formula_weight         411.92
_chemical_name_systematic
;
N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-2-chloro-
N-(4-methoxybenzyl)acetamide
;
_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
_cell_angle_alpha                96.546(7)
_cell_angle_beta                 95.790(9)
_cell_angle_gamma                116.035(9)
_cell_formula_units_Z            2
_cell_length_a                   10.0761(12)
_cell_length_b                   10.5208(8)
_cell_length_c                   11.1868(19)
_cell_measurement_reflns_used    4801
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.61
_cell_volume                     1043.4(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating-anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27179
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0719P)²+0.3396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                2893
_reflns_number_total             4801
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3367.cif
_cod_data_source_block           I
_cod_database_code               2017629
_cod_database_fobs_code          2017629
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_disorder_assembly
_atom_site_disorder_group
N N1 0.3765(2) 0.56271(19) 0.13012(18) 0.0248(4) Uani d . 1 . .
N N2 0.2675(2) 0.42991(19) 0.13705(18) 0.0269(5) Uani d . 1 . .
C C3 0.3274(3) 0.3843(2) 0.2223(2) 0.0249(5) Uani d . 1 . .
C C4 0.4748(3) 0.4863(2) 0.2714(2) 0.0268(5) Uani d . 1 . .
H H4 0.5418 0.4785 0.3329 0.032 Uiso calc R 1 . .
C C5 0.5014(2) 0.5986(2) 0.2124(2) 0.0245(5) Uani d . 1 . .
C C11 0.3406(3) 0.6500(2) 0.0580(2) 0.0254(5) Uani d . 1 . .
C C12 0.4402(3) 0.7316(3) -0.0107(2) 0.0329(6) Uani d . 1 . .
H H12 0.5334 0.7295 -0.0120 0.040 Uiso calc R 1 . .
C C13 0.4023(3) 0.8168(3) -0.0780(2) 0.0374(7) Uani d . 1 . .
H H13 0.4711 0.8757 -0.1243 0.045 Uiso calc R 1 . .
C C14 0.2660(3) 0.8170(3) -0.0783(2) 0.0368(7) Uani d . 1 . .
H H14 0.2404 0.8749 -0.1258 0.044 Uiso calc R 1 . .
C C15 0.1663(3) 0.7335(3) -0.0100(2) 0.0357(6) Uani d . 1 . .
H H15 0.0719 0.7335 -0.0105 0.043 Uiso calc R 1 . .
C C16 0.2039(3) 0.6499(3) 0.0591(2) 0.0302(6) Uani d . 1 . .
H H16 0.1361 0.5927 0.1070 0.036 Uiso calc R 1 . .
C C31 0.2327(3) 0.2414(2) 0.2581(2) 0.0290(6) Uani d . 1 . .
C C32 0.3176(3) 0.2194(3) 0.3667(3) 0.0435(7) Uani d . 1 . .
H H32A 0.4116 0.2236 0.3463 0.065 Uiso calc R 1 . .
H H32B 0.2564 0.1253 0.3875 0.065 Uiso calc R 1 . .
H H32C 0.3396 0.2950 0.4365 0.065 Uiso calc R 1 . .
C C33 0.1901(3) 0.1195(3) 0.1521(3) 0.0455(8) Uani d . 1 . .
H H33A 0.1281 0.0278 0.1765 0.068 Uiso calc R 1 . .
H H33B 0.2811 0.1189 0.1290 0.068 Uiso calc R 1 . .
H H33C 0.1336 0.1330 0.0824 0.068 Uiso calc R 1 . .
C C34 0.0913(3) 0.2423(3) 0.2924(3) 0.0363(6) Uani d . 1 . .
H H34A 0.1182 0.3211 0.3606 0.055 Uiso calc R 1 . .
H H34B 0.0290 0.1506 0.3166 0.055 Uiso calc R 1 . .
H H34C 0.0355 0.2557 0.2221 0.055 Uiso calc R 1 . .
N N51 0.6248(2) 0.73499(19) 0.22916(18) 0.0242(4) Uani d . 1 . .
C C57 0.7575(3) 0.7518(3) 0.1747(2) 0.0275(5) Uani d . 1 . .
H H57A 0.8100 0.8514 0.1593 0.033 Uiso calc R 1 . .
H H57B 0.7243 0.6861 0.0951 0.033 Uiso calc R 1 . .
C C51 0.8657(3) 0.7210(2) 0.2541(2) 0.0270(5) Uani d . 1 . .
C C52 0.8780(3) 0.5956(3) 0.2234(2) 0.0302(6) Uani d . 1 . .
H H52 0.8163 0.5284 0.1525 0.036 Uiso calc R 1 . .
C C53 0.9774(3) 0.5671(3) 0.2936(2) 0.0308(6) Uani d . 1 . .
H H53 0.9843 0.4806 0.2710 0.037 Uiso calc R 1 . .
C C54 1.0676(3) 0.6630(2) 0.3967(2) 0.0258(5) Uani d . 1 . .
C C55 1.0568(3) 0.7887(2) 0.4295(2) 0.0270(5) Uani d . 1 . .
H H55 1.1178 0.8553 0.5010 0.032 Uiso calc R 1 . .
C C56 0.9566(3) 0.8162(2) 0.3574(2) 0.0276(6) Uani d . 1 . .
H H56 0.9501 0.9029 0.3795 0.033 Uiso calc R 1 . .
O O54 1.16455(19) 0.62585(18) 0.45991(16) 0.0339(4) Uani d . 1 . .
C C541 1.2445(3) 0.7131(3) 0.5737(2) 0.0368(6) Uani d . 1 . .
H H54A 1.1738 0.7196 0.6253 0.055 Uiso calc R 1 . .
H H54B 1.3127 0.8095 0.5612 0.055 Uiso calc R 1 . .
H H54C 1.3024 0.6708 0.6138 0.055 Uiso calc R 1 . .
C C58 0.6270(3) 0.8525(3) 0.2956(2) 0.0264(5) Uani d . 1 . .
O O58 0.73130(19) 0.97125(17) 0.30755(16) 0.0347(4) Uani d . 1 . .
C C59 0.4951(3) 0.8280(3) 0.3600(2) 0.0302(6) Uani d . 1 . .
H H59A 0.5295 0.8533 0.4494 0.036 Uiso calc R 1 . .
H H59B 0.4209 0.7252 0.3400 0.036 Uiso calc R 1 . .
Cl Cl59 0.41073(7) 0.93447(7) 0.31407(6) 0.0374(2) Uani d . 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'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle
_geom_angle_publ_flag
C5 N1 N2 . . 110.54(18) ?
C5 N1 C11 . . 129.30(19) ?
N2 N1 C11 . . 119.28(18) ?
C3 N2 N1 . . 105.36(18) ?
N2 C3 C4 . . 111.2(2) ?
N2 C3 C31 . . 119.3(2) ?
C4 C3 C31 . . 129.4(2) ?
C5 C4 C3 . . 105.2(2) ?
C5 C4 H4 . . 127.4 ?
C3 C4 H4 . . 127.4 ?
C4 C5 N1 . . 107.6(2) ?
C4 C5 N51 . . 131.2(2) ?
N1 C5 N51 . . 121.1(2) ?
C12 C11 C16 . . 121.3(2) ?
C12 C11 N1 . . 120.4(2) ?
C16 C11 N1 . . 118.3(2) ?
C11 C12 C13 . . 118.7(2) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C14 C13 C12 . . 120.6(2) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C13 C14 C15 . . 120.1(2) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 119.8(2) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C11 C16 C15 . . 119.5(2) ?
C11 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C3 C31 C32 . . 110.1(2) ?
C3 C31 C34 . . 108.42(19) ?
C32 C31 C34 . . 109.1(2) ?
C3 C31 C33 . . 110.5(2) ?
C32 C31 C33 . . 109.6(2) ?
C34 C31 C33 . . 109.1(2) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C58 N51 C5 . . 122.0(2) ?
C58 N51 C57 . . 118.65(19) ?
C5 N51 C57 . . 119.31(19) ?
N51 C57 C51 . . 113.18(19) ?
N51 C57 H57A . . 108.9 ?
C51 C57 H57A . . 108.9 ?
N51 C57 H57B . . 108.9 ?
C51 C57 H57B . . 108.9 ?
H57A C57 H57B . . 107.8 ?
C56 C51 C52 . . 118.1(2) ?
C56 C51 C57 . . 121.5(2) ?
C52 C51 C57 . . 120.4(2) ?
C53 C52 C51 . . 121.1(2) ?
C53 C52 H52 . . 119.4 ?
C51 C52 H52 . . 119.4 ?
C52 C53 C54 . . 120.3(2) ?
C52 C53 H53 . . 119.8 ?
C54 C53 H53 . . 119.8 ?
O54 C54 C53 . . 116.0(2) ?
O54 C54 C55 . . 124.4(2) ?
C53 C54 C55 . . 119.6(2) ?
C56 C55 C54 . . 119.3(2) ?
C56 C55 H55 . . 120.3 ?
C54 C55 H55 . . 120.3 ?
C51 C56 C55 . . 121.6(2) ?
C51 C56 H56 . . 119.2 ?
C55 C56 H56 . . 119.2 ?
C54 O54 C541 . . 116.92(19) ?
O54 C541 H54A . . 109.5 ?
O54 C541 H54B . . 109.5 ?
H54A C541 H54B . . 109.5 ?
O54 C541 H54C . . 109.5 ?
H54A C541 H54C . . 109.5 ?
H54B C541 H54C . . 109.5 ?
O58 C58 N51 . . 122.4(2) ?
O58 C58 C59 . . 120.6(2) ?
N51 C58 C59 . . 116.9(2) ?
C58 C59 Cl59 . . 110.01(16) ?
C58 C59 H59A . . 109.7 ?
Cl59 C59 H59A . . 109.7 ?
C58 C59 H59B . . 109.7 ?
Cl59 C59 H59B . . 109.7 ?
H59A C59 H59B . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 . 1.357(3) ?
N1 N2 . 1.364(2) ?
N1 C11 . 1.424(3) ?
N2 C3 . 1.322(3) ?
C3 C4 . 1.401(3) ?
C3 C31 . 1.511(3) ?
C4 C5 . 1.357(3) ?
C4 H4 . 0.9500 ?
C5 N51 . 1.402(3) ?
C11 C12 . 1.373(3) ?
C11 C16 . 1.378(3) ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.374(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.380(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C31 C32 . 1.513(3) ?
C31 C34 . 1.516(3) ?
C31 C33 . 1.517(4) ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
N51 C58 . 1.358(3) ?
N51 C57 . 1.474(3) ?
C57 C51 . 1.504(3) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C51 C56 . 1.377(3) ?
C51 C52 . 1.387(3) ?
C52 C53 . 1.367(3) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.376(3) ?
C53 H53 . 0.9500 ?
C54 O54 . 1.366(3) ?
C54 C55 . 1.385(3) ?
C55 C56 . 1.378(3) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
O54 C541 . 1.411(3) ?
C541 H54A . 0.9800 ?
C541 H54B . 0.9800 ?
C541 H54C . 0.9800 ?
C58 O58 . 1.210(3) ?
C58 C59 . 1.511(3) ?
C59 Cl59 . 1.767(2) ?
C59 H59A . 0.9900 ?
C59 H59B . 0.9900 ?
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
C55 H55 O58 2_776 0.95 2.50 3.449(3) 178 no
C52 H52 Cg1 2_665 0.95 2.70 3.562(3) 152 no
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
C5 N1 N2 C3 . . . . -1.1(2) ?
C11 N1 N2 C3 . . . . -171.4(2) ?
N1 N2 C3 C4 . . . . 0.1(3) ?
N1 N2 C3 C31 . . . . 176.91(19) ?
N2 C3 C4 C5 . . . . 0.9(3) ?
C31 C3 C4 C5 . . . . -175.5(2) ?
C3 C4 C5 N1 . . . . -1.5(3) ?
C3 C4 C5 N51 . . . . 174.7(2) ?
N2 N1 C5 C4 . . . . 1.6(3) ?
C11 N1 C5 C4 . . . . 170.7(2) ?
N2 N1 C5 N51 . . . . -174.99(19) ?
C11 N1 C5 N51 . . . . -5.9(4) ?
C5 N1 C11 C12 . . . . 50.9(4) ?
N2 N1 C11 C12 . . . . -140.8(2) ?
C5 N1 C11 C16 . . . . -129.2(3) ?
N2 N1 C11 C16 . . . . 39.1(3) ?
C16 C11 C12 C13 . . . . 1.2(4) ?
N1 C11 C12 C13 . . . . -178.9(2) ?
C11 C12 C13 C14 . . . . -1.6(4) ?
C12 C13 C14 C15 . . . . 0.9(4) ?
C13 C14 C15 C16 . . . . 0.2(4) ?
C12 C11 C16 C15 . . . . -0.1(4) ?
N1 C11 C16 C15 . . . . 180.0(2) ?
C14 C15 C16 C11 . . . . -0.6(4) ?
N2 C3 C31 C32 . . . . -173.3(2) ?
C4 C3 C31 C32 . . . . 2.9(4) ?
N2 C3 C31 C34 . . . . -53.9(3) ?
C4 C3 C31 C34 . . . . 122.2(3) ?
N2 C3 C31 C33 . . . . 65.6(3) ?
C4 C3 C31 C33 . . . . -118.3(3) ?
C4 C5 N51 C58 . . . . -97.4(3) ?
N1 C5 N51 C58 . . . . 78.3(3) ?
C4 C5 N51 C57 . . . . 81.7(3) ?
N1 C5 N51 C57 . . . . -102.5(3) ?
C58 N51 C57 C51 . . . . 93.5(2) ?
C5 N51 C57 C51 . . . . -85.6(3) ?
N51 C57 C51 C56 . . . . -74.2(3) ?
N51 C57 C51 C52 . . . . 106.8(3) ?
C56 C51 C52 C53 . . . . 0.0(4) ?
C57 C51 C52 C53 . . . . 179.0(2) ?
C51 C52 C53 C54 . . . . 0.1(4) ?
C52 C53 C54 O54 . . . . -179.2(2) ?
C52 C53 C54 C55 . . . . 0.2(4) ?
O54 C54 C55 C56 . . . . 178.8(2) ?
C53 C54 C55 C56 . . . . -0.6(4) ?
C52 C51 C56 C55 . . . . -0.4(4) ?
C57 C51 C56 C55 . . . . -179.4(2) ?
C54 C55 C56 C51 . . . . 0.7(4) ?
C53 C54 O54 C541 . . . . -172.3(2) ?
C55 C54 O54 C541 . . . . 8.3(3) ?
C5 N51 C58 O58 . . . . -177.9(2) ?
C57 N51 C58 O58 . . . . 3.0(3) ?
C5 N51 C58 C59 . . . . 5.0(3) ?
C57 N51 C58 C59 . . . . -174.17(19) ?
O58 C58 C59 Cl59 . . . . 59.4(3) ?
N51 C58 C59 Cl59 . . . . -123.4(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24726617
