#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/12/2221209.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_2221209
loop_
_publ_author_name
'Bahreni, Zaker'
'Rahmani, Hossein'
'Ng, Seik Weng'
_publ_section_title
4-[(2-Benzoyl-4-chlorophenyl)diazenyl]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
_journal_coeditor_code           TK2371
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o510
_journal_paper_doi               10.1107/S1600536809004243
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C23 H17 Cl N4 O2'
_chemical_formula_sum            'C23 H17 Cl N4 O2'
_chemical_formula_weight         416.86
_chemical_name_systematic
;
4-[(2-Benzoyl-4-chlorophenyl)diazenyl]-3-methyl-1-phenyl-1H-pyrazol-
5(4H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.1790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.800(3)
_cell_length_b                   12.1240(10)
_cell_length_c                   13.9660(10)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.2
_cell_volume                     3814.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10753
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+2.1067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.094
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                3309
_reflns_number_total             4346
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2371.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3813.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221209
_cod_database_fobs_code          2221209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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
Cl Cl1 0.176742(18) 0.72052(4) 0.10069(4) 0.03104(13) Uani d . 1 . .
O O1 0.51920(5) 0.65437(10) 0.64529(9) 0.0270(3) Uani d . 1 . .
O O2 0.42743(6) 0.81878(10) 0.49190(10) 0.0301(3) Uani d . 1 . .
N N1 0.56804(6) 0.48796(11) 0.72365(11) 0.0209(3) Uani d . 1 . .
N N2 0.55349(6) 0.37433(11) 0.70777(11) 0.0208(3) Uani d . 1 . .
N N3 0.42128(6) 0.49431(11) 0.50462(11) 0.0200(3) Uani d . 1 . .
N N4 0.40777(6) 0.59936(12) 0.47918(11) 0.0204(3) Uani d D 1 . .
H H4 0.4336(7) 0.6518(13) 0.5167(15) 0.037(6) Uiso d D 1 . .
C C1 0.62606(7) 0.51899(15) 0.80413(13) 0.0214(4) Uani d . 1 . .
C C2 0.66295(7) 0.44153(15) 0.88027(13) 0.0239(4) Uani d . 1 . .
H H2 0.6489 0.3691 0.8799 0.029 Uiso calc R 1 . .
C C3 0.72042(8) 0.47068(16) 0.95664(14) 0.0279(4) Uani d . 1 . .
H H3 0.7458 0.4175 1.0082 0.034 Uiso calc R 1 . .
C C4 0.74136(8) 0.57598(16) 0.95878(15) 0.0307(4) Uani d . 1 . .
H H4A 0.7810 0.5951 1.0108 0.037 Uiso calc R 1 . .
C C5 0.70394(8) 0.65311(16) 0.88431(15) 0.0310(4) Uani d . 1 . .
H H5 0.7179 0.7261 0.8866 0.037 Uiso calc R 1 . .
C C6 0.64650(8) 0.62588(15) 0.80647(14) 0.0270(4) Uani d . 1 . .
H H6 0.6213 0.6794 0.7552 0.032 Uiso calc R 1 . .
C C7 0.52131(7) 0.55349(14) 0.65290(13) 0.0204(3) Uani d . 1 . .
C C8 0.47428(7) 0.47380(14) 0.58702(13) 0.0195(3) Uani d . 1 . .
C C9 0.49904(7) 0.36666(14) 0.62833(13) 0.0201(3) Uani d . 1 . .
C C10 0.46871(7) 0.25862(14) 0.59029(15) 0.0246(4) Uani d . 1 . .
H H10A 0.4962 0.1992 0.6323 0.037 Uiso calc R 1 . .
H H10B 0.4559 0.2492 0.5122 0.037 Uiso calc R 1 . .
H H10C 0.4340 0.2562 0.6012 0.037 Uiso calc R 1 . .
C C11 0.35288(7) 0.62787(14) 0.38933(13) 0.0198(3) Uani d . 1 . .
C C12 0.30754(7) 0.55002(14) 0.34178(13) 0.0226(4) Uani d . 1 . .
H H12 0.3140 0.4770 0.3700 0.027 Uiso calc R 1 . .
C C13 0.25322(7) 0.57835(15) 0.25382(14) 0.0241(4) Uani d . 1 . .
H H13 0.2221 0.5255 0.2224 0.029 Uiso calc R 1 . .
C C14 0.24456(7) 0.68414(15) 0.21197(13) 0.0221(4) Uani d . 1 . .
C C15 0.28903(7) 0.76156(14) 0.25581(13) 0.0213(3) Uani d . 1 . .
H H15 0.2822 0.8336 0.2252 0.026 Uiso calc R 1 . .
C C16 0.34421(7) 0.73499(14) 0.34516(13) 0.0200(3) Uani d . 1 . .
C C17 0.39169(7) 0.82058(14) 0.39359(13) 0.0210(3) Uani d . 1 . .
C C18 0.39651(7) 0.90830(14) 0.32340(13) 0.0205(3) Uani d . 1 . .
C C19 0.42522(7) 1.00593(14) 0.37423(14) 0.0251(4) Uani d . 1 . .
H H19 0.4377 1.0172 0.4497 0.030 Uiso calc R 1 . .
C C20 0.43574(8) 1.08644(15) 0.31600(15) 0.0298(4) Uani d . 1 . .
H H20 0.4549 1.1531 0.3513 0.036 Uiso calc R 1 . .
C C21 0.41840(8) 1.07047(15) 0.20623(15) 0.0299(4) Uani d . 1 . .
H H21 0.4257 1.1259 0.1662 0.036 Uiso calc R 1 . .
C C22 0.39037(8) 0.97341(15) 0.15512(14) 0.0273(4) Uani d . 1 . .
H H22 0.3787 0.9623 0.0799 0.033 Uiso calc R 1 . .
C C23 0.37924(7) 0.89228(14) 0.21274(13) 0.0230(4) Uani d . 1 . .
H H23 0.3599 0.8259 0.1771 0.028 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'
Cl Cl 0.1484 0.1585 '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
C7 N1 C1 . . 129.3(2) ?
C7 N1 N2 . . 112.10(10) ?
C1 N1 N2 . . 118.70(10) ?
C9 N2 N1 . . 107.20(10) ?
C8 N3 N4 . . 116.30(10) ?
N3 N4 C11 . . 119.80(10) ?
N3 N4 H4 . . 121.0(10) ?
C11 N4 H4 . . 120.0(10) ?
C2 C1 C6 . . 120.0(2) ?
C2 C1 N1 . . 119.5(2) ?
C6 C1 N1 . . 120.5(2) ?
C3 C2 C1 . . 119.6(2) ?
C3 C2 H2 . . 120.2 ?
C1 C2 H2 . . 120.2 ?
C4 C3 C2 . . 120.9(2) ?
C4 C3 H3 . . 119.6 ?
C2 C3 H3 . . 119.6 ?
C3 C4 C5 . . 119.2(2) ?
C3 C4 H4A . . 120.4 ?
C5 C4 H4A . . 120.4 ?
C4 C5 C6 . . 121.2(2) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C5 C6 C1 . . 119.2(2) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
O1 C7 N1 . . 128.6(2) ?
O1 C7 C8 . . 127.8(2) ?
N1 C7 C8 . . 103.70(10) ?
N3 C8 C9 . . 126.3(2) ?
N3 C8 C7 . . 127.8(2) ?
C9 C8 C7 . . 105.80(10) ?
N2 C9 C8 . . 111.2(2) ?
N2 C9 C10 . . 122.0(2) ?
C8 C9 C10 . . 126.8(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 N4 . . 120.4(2) ?
C12 C11 C16 . . 119.9(2) ?
N4 C11 C16 . . 119.70(10) ?
C13 C12 C11 . . 120.4(2) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.4(2) ?
C12 C13 H13 . . 120.3 ?
C14 C13 H13 . . 120.3 ?
C15 C14 C13 . . 121.2(2) ?
C15 C14 Cl1 . . 118.90(10) ?
C13 C14 Cl1 . . 119.90(10) ?
C14 C15 C16 . . 120.4(2) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C11 . . 118.6(2) ?
C15 C16 C17 . . 119.9(2) ?
C11 C16 C17 . . 121.5(2) ?
O2 C17 C18 . . 119.4(2) ?
O2 C17 C16 . . 119.9(2) ?
C18 C17 C16 . . 120.70(10) ?
C19 C18 C23 . . 119.0(2) ?
C19 C18 C17 . . 117.7(2) ?
C23 C18 C17 . . 122.9(2) ?
C20 C19 C18 . . 120.6(2) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 120.2(2) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 C22 . . 119.7(2) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C21 C22 C23 . . 120.5(2) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C22 C23 C18 . . 119.9(2) ?
C22 C23 H23 . . 120.0 ?
C18 C23 H23 . . 120.0 ?
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
Cl1 C14 . 1.738(2) ?
O1 C7 . 1.227(2) ?
O2 C17 . 1.225(2) ?
N1 C7 . 1.378(2) ?
N1 C1 . 1.416(2) ?
N1 N2 . 1.417(2) ?
N2 C9 . 1.301(2) ?
N3 C8 . 1.312(2) ?
N3 N4 . 1.323(2) ?
N4 C11 . 1.402(2) ?
N4 H4 . 0.885(9) ?
C1 C2 . 1.390(2) ?
C1 C6 . 1.393(2) ?
C2 C3 . 1.385(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.381(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.382(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.384(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.471(2) ?
C8 C9 . 1.438(2) ?
C9 C10 . 1.485(2) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.394(2) ?
C11 C16 . 1.408(2) ?
C12 C13 . 1.383(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.382(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.374(2) ?
C15 C16 . 1.398(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.492(2) ?
C17 C18 . 1.492(2) ?
C18 C19 . 1.393(2) ?
C18 C23 . 1.397(2) ?
C19 C20 . 1.380(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.385(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.383(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
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
N4 H4 O1 . 0.890(10) 2.06(2) 2.755(2) 135(2) yes
N4 H4 O2 . 0.890(10) 2.05(2) 2.698(2) 130(2) 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
C7 N1 N2 C9 . . . . 0.5(2) ?
C1 N1 N2 C9 . . . . -178.10(10) ?
C8 N3 N4 C11 . . . . 177.40(10) ?
C7 N1 C1 C2 . . . . 168.3(2) ?
N2 N1 C1 C2 . . . . -13.4(2) ?
C7 N1 C1 C6 . . . . -12.6(3) ?
N2 N1 C1 C6 . . . . 165.8(2) ?
C6 C1 C2 C3 . . . . -1.4(3) ?
N1 C1 C2 C3 . . . . 177.8(2) ?
C1 C2 C3 C4 . . . . 0.6(3) ?
C2 C3 C4 C5 . . . . 0.8(3) ?
C3 C4 C5 C6 . . . . -1.4(3) ?
C4 C5 C6 C1 . . . . 0.6(3) ?
C2 C1 C6 C5 . . . . 0.8(3) ?
N1 C1 C6 C5 . . . . -178.4(2) ?
C1 N1 C7 O1 . . . . -1.6(3) ?
N2 N1 C7 O1 . . . . 180.0(2) ?
C1 N1 C7 C8 . . . . 177.7(2) ?
N2 N1 C7 C8 . . . . -0.7(2) ?
N4 N3 C8 C9 . . . . -179.0(2) ?
N4 N3 C8 C7 . . . . -1.8(2) ?
O1 C7 C8 N3 . . . . 2.3(3) ?
N1 C7 C8 N3 . . . . -177.0(2) ?
O1 C7 C8 C9 . . . . 180.0(2) ?
N1 C7 C8 C9 . . . . 0.6(2) ?
N1 N2 C9 C8 . . . . -0.1(2) ?
N1 N2 C9 C10 . . . . -179.30(10) ?
N3 C8 C9 N2 . . . . 177.3(2) ?
C7 C8 C9 N2 . . . . -0.4(2) ?
N3 C8 C9 C10 . . . . -3.5(3) ?
C7 C8 C9 C10 . . . . 178.8(2) ?
N3 N4 C11 C12 . . . . 14.3(2) ?
N3 N4 C11 C16 . . . . -164.00(10) ?
N4 C11 C12 C13 . . . . 179.4(2) ?
C16 C11 C12 C13 . . . . -2.4(2) ?
C11 C12 C13 C14 . . . . 1.2(3) ?
C12 C13 C14 C15 . . . . 0.3(3) ?
C12 C13 C14 Cl1 . . . . 179.40(10) ?
C13 C14 C15 C16 . . . . -0.7(3) ?
Cl1 C14 C15 C16 . . . . -179.80(10) ?
C14 C15 C16 C11 . . . . -0.5(2) ?
C14 C15 C16 C17 . . . . -178.6(2) ?
C12 C11 C16 C15 . . . . 2.0(2) ?
N4 C11 C16 C15 . . . . -179.80(10) ?
C12 C11 C16 C17 . . . . -179.9(2) ?
N4 C11 C16 C17 . . . . -1.6(2) ?
C15 C16 C17 O2 . . . . 148.1(2) ?
C11 C16 C17 O2 . . . . -30.0(2) ?
C15 C16 C17 C18 . . . . -32.3(2) ?
C11 C16 C17 C18 . . . . 149.6(2) ?
O2 C17 C18 C19 . . . . -23.7(2) ?
C16 C17 C18 C19 . . . . 156.7(2) ?
O2 C17 C18 C23 . . . . 149.5(2) ?
C16 C17 C18 C23 . . . . -30.1(2) ?
C23 C18 C19 C20 . . . . 0.9(3) ?
C17 C18 C19 C20 . . . . 174.4(2) ?
C18 C19 C20 C21 . . . . -0.7(3) ?
C19 C20 C21 C22 . . . . 0.1(3) ?
C20 C21 C22 C23 . . . . 0.3(3) ?
C21 C22 C23 C18 . . . . -0.1(3) ?
C19 C18 C23 C22 . . . . -0.5(2) ?
C17 C18 C23 C22 . . . . -173.6(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4756088
