#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/75/2017523.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_2017523
loop_
_publ_author_name
'Castillo, Juan C.'
'Abonía, Rodrigo'
'Hursthouse, Michael B.'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;N-(3-tert-Butyl-1-phenyl-1H-pyrazol-5-yl)-N-(4-methoxybenzyl)acetamide:
 a hydrogen-bonded chain of centrosymmetric rings
;
_journal_coeditor_code           SK3357
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o64
_journal_page_last               o66
_journal_paper_doi               10.1107/S0108270109054602
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H27 N3 O2'
_chemical_formula_moiety         'C23 H27 N3 O2'
_chemical_formula_sum            'C23 H27 N3 O2'
_chemical_formula_weight         377.48
_chemical_name_systematic
;
N-(3-tert-Butyl-1-phenyl-1H-pyrazol-5-yl)-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                97.468(2)
_cell_angle_beta                 95.512(2)
_cell_angle_gamma                114.6430(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8325(3)
_cell_length_b                   9.8649(4)
_cell_length_c                   12.0365(3)
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      3.03
_cell_volume                     1037.44(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18936
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.210
_refine_ls_extinction_coef       0.048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0422
_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)+(0.0371P)²+0.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3269
_reflns_number_total             4079
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3357.cif
_cod_data_source_block           I
_cod_original_cell_volume        1037.44(5)
_cod_database_code               2017523
_cod_database_fobs_code          2017523
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 0.44674(13) 0.62459(13) 0.37549(9) 0.0201(3) Uani d . 1 . .
N N2 0.59005(13) 0.73012(13) 0.37241(10) 0.0218(3) Uani d . 1 . .
C C3 0.63534(16) 0.66918(16) 0.28598(12) 0.0214(3) Uani d . 1 . .
C C4 0.52111(16) 0.52545(16) 0.23298(12) 0.0225(3) Uani d . 1 . .
H H4 0.5257 0.4592 0.1702 0.027 Uiso calc R 1 . .
C C5 0.40220(15) 0.50091(15) 0.29046(12) 0.0197(3) Uani d . 1 . .
C C11 0.35766(16) 0.66222(16) 0.45032(11) 0.0206(3) Uani d . 1 . .
C C12 0.27899(19) 0.56247(17) 0.51741(13) 0.0307(4) Uani d . 1 . .
H H12 0.2837 0.4679 0.5154 0.037 Uiso calc R 1 . .
C C13 0.1929(2) 0.60322(19) 0.58795(15) 0.0384(4) Uani d . 1 . .
H H13 0.1367 0.5348 0.6333 0.046 Uiso calc R 1 . .
C C14 0.18784(18) 0.74143(18) 0.59302(13) 0.0316(4) Uani d . 1 . .
H H14 0.1291 0.7681 0.6420 0.038 Uiso calc R 1 . .
C C15 0.26851(17) 0.84108(18) 0.52666(13) 0.0267(3) Uani d . 1 . .
H H15 0.2660 0.9368 0.5305 0.032 Uiso calc R 1 . .
C C16 0.35299(16) 0.80138(16) 0.45454(12) 0.0240(3) Uani d . 1 . .
H H16 0.4075 0.8692 0.4081 0.029 Uiso calc R 1 . .
C C31 0.78820(16) 0.76085(16) 0.25340(13) 0.0243(3) Uani d . 1 . .
C C32 0.8253(2) 0.66268(19) 0.16361(16) 0.0397(4) Uani d . 1 . .
H H32A 0.8268 0.5755 0.1936 0.059 Uiso calc R 1 . .
H H32B 0.9249 0.7230 0.1444 0.059 Uiso calc R 1 . .
H H32C 0.7478 0.6266 0.0953 0.059 Uiso calc R 1 . .
C C33 0.91334(17) 0.82470(19) 0.35810(15) 0.0353(4) Uani d . 1 . .
H H33A 0.8903 0.8894 0.4147 0.053 Uiso calc R 1 . .
H H33B 1.0109 0.8847 0.3358 0.053 Uiso calc R 1 . .
H H33C 0.9188 0.7408 0.3907 0.053 Uiso calc R 1 . .
C C34 0.77956(18) 0.89327(18) 0.20399(14) 0.0311(4) Uani d . 1 . .
H H34A 0.6991 0.8534 0.1374 0.047 Uiso calc R 1 . .
H H34B 0.8769 0.9536 0.1816 0.047 Uiso calc R 1 . .
H H34C 0.7571 0.9574 0.2615 0.047 Uiso calc R 1 . .
N N51 0.25424(13) 0.38195(12) 0.27122(10) 0.0204(3) Uani d . 1 . .
C C51 0.27037(16) 0.13326(15) 0.23943(11) 0.0201(3) Uani d . 1 . .
C C52 0.38457(17) 0.09610(17) 0.28144(12) 0.0261(3) Uani d . 1 . .
H H52 0.4376 0.1409 0.3568 0.031 Uiso calc R 1 . .
C C53 0.42250(17) -0.00439(18) 0.21611(13) 0.0281(4) Uani d . 1 . .
H H53 0.5010 -0.0280 0.2467 0.034 Uiso calc R 1 . .
C C54 0.34618(16) -0.07127(16) 0.10558(12) 0.0218(3) Uani d . 1 . .
C C55 0.23038(16) -0.03786(16) 0.06177(12) 0.0219(3) Uani d . 1 . .
H H55 0.1762 -0.0844 -0.0131 0.026 Uiso calc R 1 . .
C C56 0.19448(16) 0.06479(16) 0.12890(12) 0.0219(3) Uani d . 1 . .
H H56 0.1161 0.0887 0.0984 0.026 Uiso calc R 1 . .
C C57 0.22972(17) 0.24092(15) 0.31406(12) 0.0225(3) Uani d . 1 . .
H H57A 0.1216 0.1878 0.3218 0.027 Uiso calc R 1 . .
H H57B 0.2910 0.2684 0.3907 0.027 Uiso calc R 1 . .
O O54 0.39547(12) -0.16561(12) 0.04702(9) 0.0281(3) Uani d . 1 . .
C C58 0.13542(16) 0.39108(17) 0.20805(12) 0.0230(3) Uani d . 1 . .
O O58 0.00863(11) 0.28455(12) 0.18798(9) 0.0316(3) Uani d . 1 . .
C C59 0.16800(18) 0.53697(18) 0.16580(14) 0.0309(4) Uani d . 1 . .
H H59A 0.0836 0.5214 0.1073 0.046 Uiso calc R 1 . .
H H59B 0.2617 0.5681 0.1334 0.046 Uiso calc R 1 . .
H H59C 0.1798 0.6163 0.2292 0.046 Uiso calc R 1 . .
C C541 0.32253(19) -0.23165(19) -0.06787(13) 0.0327(4) Uani d . 1 . .
H H54A 0.2162 -0.3015 -0.0693 0.049 Uiso calc R 1 . .
H H54B 0.3741 -0.2875 -0.1037 0.049 Uiso calc R 1 . .
H H54C 0.3271 -0.1513 -0.1096 0.049 Uiso calc R 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'
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
N2 N1 C5 . . 111.09(11) ?
N2 N1 C11 . . 119.51(11) ?
C5 N1 C11 . . 128.69(12) ?
C3 N2 N1 . . 105.23(11) ?
N2 C3 C4 . . 110.88(12) ?
N2 C3 C31 . . 119.53(12) ?
C4 C3 C31 . . 129.44(13) ?
C5 C4 C3 . . 105.73(13) ?
C5 C4 H4 . . 127.1 ?
C3 C4 H4 . . 127.1 ?
C4 C5 N1 . . 107.05(12) ?
C4 C5 N51 . . 131.42(13) ?
N1 C5 N51 . . 121.43(12) ?
C12 C11 C16 . . 120.77(13) ?
C12 C11 N1 . . 120.70(13) ?
C16 C11 N1 . . 118.53(12) ?
C11 C12 C13 . . 118.69(15) ?
C11 C12 H12 . . 120.7 ?
C13 C12 H12 . . 120.7 ?
C14 C13 C12 . . 120.99(15) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C13 C14 C15 . . 119.82(15) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 119.98(14) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 119.75(14) ?
C15 C16 H16 . . 120.1 ?
C11 C16 H16 . . 120.1 ?
C3 C31 C32 . . 110.51(12) ?
C3 C31 C33 . . 110.51(12) ?
C32 C31 C33 . . 109.76(13) ?
C3 C31 C34 . . 108.01(12) ?
C32 C31 C34 . . 109.05(13) ?
C33 C31 C34 . . 108.96(12) ?
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 . . 121.35(11) ?
C58 N51 C57 . . 119.72(11) ?
C5 N51 C57 . . 118.81(11) ?
N51 C57 C51 . . 114.13(11) ?
N51 C57 H57A . . 108.7 ?
C51 C57 H57A . . 108.7 ?
N51 C57 H57B . . 108.7 ?
C51 C57 H57B . . 108.7 ?
H57A C57 H57B . . 107.6 ?
C52 C51 C56 . . 117.71(13) ?
C52 C51 C57 . . 119.98(13) ?
C56 C51 C57 . . 122.29(13) ?
C53 C52 C51 . . 121.43(13) ?
C53 C52 H52 . . 119.3 ?
C51 C52 H52 . . 119.3 ?
C52 C53 C54 . . 120.19(14) ?
C52 C53 H53 . . 119.9 ?
C54 C53 H53 . . 119.9 ?
O54 C54 C53 . . 115.54(13) y
O54 C54 C55 . . 124.75(13) y
C55 C54 C53 . . 119.70(13) ?
C54 C55 C56 . . 119.22(13) ?
C54 C55 H55 . . 120.4 ?
C56 C55 H55 . . 120.4 ?
C51 C56 C55 . . 121.74(13) ?
C51 C56 H56 . . 119.1 ?
C55 C56 H56 . . 119.1 ?
C54 O54 C541 . . 116.67(11) y
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 . . 120.79(13) ?
O58 C58 C59 . . 122.01(13) ?
N51 C58 C59 . . 117.20(12) ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
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 N2 . 1.3666(16) ?
N1 C5 . 1.3680(18) ?
N1 C11 . 1.4325(18) ?
N2 C3 . 1.3385(18) ?
C3 C4 . 1.406(2) ?
C3 C31 . 1.517(2) ?
C4 C5 . 1.367(2) ?
C4 H4 . 0.9500 ?
C5 N51 . 1.4101(17) ?
C11 C12 . 1.382(2) ?
C11 C16 . 1.387(2) ?
C12 C13 . 1.390(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.379(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.382(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.385(2) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C31 C32 . 1.529(2) ?
C31 C33 . 1.532(2) ?
C31 C34 . 1.534(2) ?
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 . 1.3733(18) ?
N51 C57 . 1.4799(17) ?
C57 C51 . 1.507(2) ?
C57 H57A . 0.9900 ?
C57 H57B . 0.9900 ?
C51 C52 . 1.390(2) ?
C51 C56 . 1.3922(19) ?
C52 C53 . 1.379(2) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.391(2) ?
C53 H53 . 0.9500 ?
C54 O54 . 1.3672(17) ?
C54 C55 . 1.388(2) ?
C55 C56 . 1.394(2) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
O54 C541 . 1.4272(18) ?
C541 H54A . 0.9800 ?
C541 H54B . 0.9800 ?
C541 H54C . 0.9800 ?
C58 O58 . 1.2250(17) ?
C58 C59 . 1.507(2) ?
C59 H59A . 0.9800 ?
C59 H59B . 0.9800 ?
C59 H59C . 0.9800 ?
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
C14 H14 O58 2_566 0.95 2.55 3.389(2) 147 y
C52 H52 Cg 2_666 0.95 2.75 3.544(2) 142 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_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 . . . . -1.29(15) ?
C11 N1 N2 C3 . . . . -172.45(12) ?
N1 N2 C3 C4 . . . . 0.49(15) ?
N1 N2 C3 C31 . . . . 176.43(12) ?
N2 C3 C4 C5 . . . . 0.46(16) ?
C31 C3 C4 C5 . . . . -174.97(14) ?
C3 C4 C5 N1 . . . . -1.21(15) ?
C3 C4 C5 N51 . . . . 175.17(14) ?
N2 N1 C5 C4 . . . . 1.60(16) ?
C11 N1 C5 C4 . . . . 171.73(13) ?
N2 N1 C5 N51 . . . . -175.22(11) ?
C11 N1 C5 N51 . . . . -5.1(2) ?
N2 N1 C11 C12 . . . . -133.97(14) y
C5 N1 C11 C12 . . . . 56.6(2) ?
N2 N1 C11 C16 . . . . 45.58(17) ?
C5 N1 C11 C16 . . . . -123.84(15) ?
C16 C11 C12 C13 . . . . 1.1(2) ?
N1 C11 C12 C13 . . . . -179.40(14) ?
C11 C12 C13 C14 . . . . -1.3(3) ?
C12 C13 C14 C15 . . . . 0.4(3) ?
C13 C14 C15 C16 . . . . 0.6(2) ?
C14 C15 C16 C11 . . . . -0.8(2) ?
C12 C11 C16 C15 . . . . -0.1(2) ?
N1 C11 C16 C15 . . . . -179.61(12) ?
N2 C3 C31 C32 . . . . 172.69(13) y
C4 C3 C31 C32 . . . . -12.2(2) ?
N2 C3 C31 C33 . . . . 51.01(18) y
C4 C3 C31 C33 . . . . -133.91(16) ?
N2 C3 C31 C34 . . . . -68.09(17) y
C4 C3 C31 C34 . . . . 106.99(17) ?
C53 C54 O54 C541 . . . . -177.94(13) y
C4 C5 N51 C58 . . . . -92.78(19) ?
N1 C5 N51 C57 . . . . -100.84(15) y
N1 C5 N51 C58 . . . . 83.16(17) y
C4 C5 N51 C57 . . . . 83.22(19) ?
C58 N51 C57 C51 . . . . 95.56(15) ?
C5 N51 C57 C51 . . . . -80.52(15) y
N51 C57 C51 C52 . . . . 118.10(14) y
N51 C57 C51 C56 . . . . -63.63(17) ?
C56 C51 C52 C53 . . . . 0.4(2) ?
C57 C51 C52 C53 . . . . 178.70(13) ?
C51 C52 C53 C54 . . . . 0.0(2) ?
C52 C53 C54 O54 . . . . 178.14(13) ?
C52 C53 C54 C55 . . . . -0.8(2) ?
O54 C54 C55 C56 . . . . -177.61(13) ?
C53 C54 C55 C56 . . . . 1.2(2) ?
C52 C51 C56 C55 . . . . 0.1(2) ?
C57 C51 C56 C55 . . . . -178.21(13) ?
C54 C55 C56 C51 . . . . -0.9(2) ?
C55 C54 O54 C541 . . . . 0.9(2) ?
C5 N51 C58 O58 . . . . 176.99(13) y
C57 N51 C58 O58 . . . . 1.0(2) ?
C5 N51 C58 C59 . . . . -3.36(19) ?
C57 N51 C58 C59 . . . . -179.33(12) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24726585
