#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/41/2014178.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_2014178
loop_
_publ_author_name
'Kurfürst, Pavel'
'Marek, Jaromír'
'Vančo, Ján'
'Csöllei, Jozef'
_publ_section_title
;(R)-4-(4-Fluorophenyl)-1-[2-hydroxy-2-(3-methyl-1-benzofuran-2-yl)ethyl]piperazinium
 chloride propan-1-ol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o494
_journal_page_last               o495
_journal_paper_doi               10.1107/S0108270104011369
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H24 F N2 O2 1+, Cl 1-, C3 H8 O'
_chemical_formula_moiety         'C21 H24 F N2 O2 1+, Cl 1-, C3 H8 O'
_chemical_formula_sum            'C24 H32 Cl F N2 O3'
_chemical_formula_weight         450.97
_chemical_name_systematic
;
(R)-4-(4-Fluorophenyl)1-[2-hydroxy-2-(3-methyl-1-benzofuran-2-
yl)ethyl]piperazinium chloride propan-1-ol solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 94.167(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6052(6)
_cell_length_b                   8.3553(6)
_cell_length_c                   13.0588(10)
_cell_measurement_reflns_used    4744
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.988
_cell_measurement_theta_min      2.554
_cell_volume                     1154.08(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material
;
SHELXL97 and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4-Plus CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.139
_refine_ls_abs_structure_details '(Flack, 1983), 1144 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_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)+(0.045P)²+0.05P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                3194
_reflns_number_total             3317
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1217.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.

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

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 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (57
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (109
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014178
_cod_database_fobs_code          2014178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
Cl 0.24134(3) 0.00002(6) 0.00677(3) 0.02609(11) Uani d . 1 . . Cl
F -0.22049(9) 0.06734(15) -0.59824(8) 0.0374(3) Uani d . 1 . . F
O1 0.41258(10) 0.66893(15) 0.15241(8) 0.0210(3) Uani d . 1 . . O
O2 0.46705(9) 0.50715(18) -0.03824(8) 0.0246(3) Uani d D 1 . . O
N1 0.20335(11) 0.35194(17) -0.05875(10) 0.0173(3) Uani d . 1 . . N
H1 0.2207 0.2467 -0.0393 0.021 Uiso calc R 1 . . H
N2 0.05046(11) 0.28818(18) -0.24676(10) 0.0182(3) Uani d . 1 . . N
C1 0.44704(13) 0.5094(2) 0.14433(11) 0.0186(3) Uani d . 1 . . C
C2 0.51393(14) 0.4556(2) 0.22955(13) 0.0209(4) Uani d . 1 . . C
C3 0.52349(14) 0.5903(2) 0.29887(12) 0.0212(4) Uani d . 1 . . C
C4 0.58142(14) 0.6178(2) 0.39764(12) 0.0250(4) Uani d . 1 . . C
H4 0.6239 0.5341 0.4354 0.030 Uiso calc R 1 . . H
C5 0.57491(15) 0.7699(3) 0.43825(13) 0.0293(4) Uani d . 1 . . C
H5 0.6135 0.7904 0.5049 0.035 Uiso calc R 1 . . H
C6 0.51304(16) 0.8940(3) 0.38390(13) 0.0292(4) Uani d . 1 . . C
H6 0.5108 0.9971 0.4143 0.035 Uiso calc R 1 . . H
C7 0.45454(16) 0.8706(2) 0.28620(13) 0.0250(4) Uani d . 1 . . C
H7 0.4125 0.9548 0.2486 0.030 Uiso calc R 1 . . H
C8 0.46147(14) 0.7175(2) 0.24728(12) 0.0203(4) Uani d . 1 . . C
C9 0.40589(14) 0.4347(2) 0.04324(12) 0.0199(4) Uani d . 1 . . C
H9 0.4253 0.3176 0.0456 0.024 Uiso calc R 1 . . H
C10 0.26305(14) 0.4592(2) 0.02248(12) 0.0195(4) Uani d . 1 . . C
H10A 0.2218 0.4408 0.0871 0.023 Uiso calc R 1 . . H
H10B 0.2472 0.5718 0.0018 0.023 Uiso calc R 1 . . H
C11 0.06218(13) 0.3737(2) -0.06585(12) 0.0193(3) Uani d . 1 . . C
H11A 0.0415 0.4864 -0.0833 0.023 Uiso calc R 1 . . H
H11B 0.0295 0.3500 0.0016 0.023 Uiso calc R 1 . . H
C12 -0.00107(14) 0.2650(2) -0.14628(12) 0.0199(4) Uani d . 1 . . C
H12A 0.0113 0.1522 -0.1246 0.024 Uiso calc R 1 . . H
H12B -0.0931 0.2869 -0.1525 0.024 Uiso calc R 1 . . H
C13 0.18716(14) 0.2639(2) -0.23978(12) 0.0207(4) Uani d . 1 . . C
H13A 0.2199 0.2818 -0.3079 0.025 Uiso calc R 1 . . H
H13B 0.2066 0.1521 -0.2189 0.025 Uiso calc R 1 . . H
C14 0.25143(13) 0.3774(2) -0.16260(12) 0.0215(4) Uani d . 1 . . C
H14A 0.3439 0.3594 -0.1589 0.026 Uiso calc R 1 . . H
H14B 0.2349 0.4892 -0.1849 0.026 Uiso calc R 1 . . H
C15 -0.01808(14) 0.2225(2) -0.33333(12) 0.0184(3) Uani d . 1 . . C
C16 -0.14840(15) 0.2518(2) -0.34994(13) 0.0235(4) Uani d . 1 . . C
H16 -0.1907 0.3092 -0.2998 0.028 Uiso calc R 1 . . H
C17 -0.21642(15) 0.1987(2) -0.43788(14) 0.0275(4) Uani d . 1 . . C
H17 -0.3047 0.2181 -0.4480 0.033 Uiso calc R 1 . . H
C18 -0.15383(15) 0.1171(2) -0.51035(13) 0.0249(4) Uani d . 1 . . C
C19 -0.02738(15) 0.0829(2) -0.49694(13) 0.0247(4) Uani d . 1 . . C
H19 0.0132 0.0241 -0.5474 0.030 Uiso calc R 1 . . H
C20 0.04045(14) 0.1353(2) -0.40857(13) 0.0216(4) Uani d . 1 . . C
H20 0.1281 0.1117 -0.3987 0.026 Uiso calc R 1 . . H
C21 0.57023(17) 0.2937(3) 0.24891(14) 0.0304(4) Uani d . 1 . . C
H21A 0.5496 0.2249 0.1893 0.046 Uiso calc R 1 . . H
H21B 0.5359 0.2466 0.3097 0.046 Uiso calc R 1 . . H
H21C 0.6623 0.3034 0.2605 0.046 Uiso calc R 1 . . H
H2O 0.5536(14) 0.496(3) -0.0271(15) 0.038(5) Uiso d D 1 . . H
O3 0.10812(13) -0.25574(17) -0.14227(10) 0.0359(3) Uani d D 1 . . O
C22 0.02280(19) -0.1939(3) -0.22189(15) 0.0340(4) Uani d . 1 . . C
H22A 0.0676 -0.1788 -0.2851 0.041 Uiso calc R 1 . . H
H22B -0.0096 -0.0886 -0.2011 0.041 Uiso calc R 1 . . H
C23 -0.08516(17) -0.3076(3) -0.24263(14) 0.0333(5) Uani d . 1 . . C
H23A -0.1245 -0.3294 -0.1776 0.040 Uiso calc R 1 . . H
H23B -0.0523 -0.4101 -0.2678 0.040 Uiso calc R 1 . . H
C24 -0.1857(2) -0.2435(3) -0.32131(16) 0.0429(5) Uani d . 1 . . C
H24A -0.2249 -0.1480 -0.2938 0.064 Uiso calc R 1 . . H
H24B -0.2505 -0.3256 -0.3361 0.064 Uiso calc R 1 . . H
H24C -0.1465 -0.2157 -0.3846 0.064 Uiso calc R 1 . . H
H3O 0.152(3) -0.170(3) -0.110(2) 0.088(11) Uiso d D 1 . . H
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C8 O1 C1 105.60(13) n
C9 O2 H2O 110.1(13) n
C10 N1 C14 113.77(12) n
C10 N1 C11 109.87(12) y
C14 N1 C11 109.25(11) y
C10 N1 H1 107.9 n
C14 N1 H1 107.9 n
C11 N1 H1 107.9 n
C15 N2 C13 116.59(12) n
C15 N2 C12 117.44(12) n
C13 N2 C12 110.96(12) n
C2 C1 O1 112.45(14) y
C2 C1 C9 133.57(16) n
O1 C1 C9 113.95(13) y
C1 C2 C3 105.40(15) n
C1 C2 C21 128.32(16) n
C3 C2 C21 126.26(15) n
C8 C3 C4 118.47(18) n
C8 C3 C2 106.37(14) n
C4 C3 C2 135.12(17) n
C5 C4 C3 118.17(18) n
C5 C4 H4 120.9 n
C3 C4 H4 120.9 n
C4 C5 C6 121.61(16) n
C4 C5 H5 119.2 n
C6 C5 H5 119.2 n
C7 C6 C5 121.64(19) n
C7 C6 H6 119.2 n
C5 C6 H6 119.2 n
C8 C7 C6 115.81(18) n
C8 C7 H7 122.1 n
C6 C7 H7 122.1 n
O1 C8 C7 125.51(16) n
O1 C8 C3 110.18(16) n
C7 C8 C3 124.28(16) n
O2 C9 C1 111.29(13) n
O2 C9 C10 108.04(13) n
C1 C9 C10 108.75(12) y
O2 C9 H9 109.6 n
C1 C9 H9 109.6 n
C10 C9 H9 109.6 n
N1 C10 C9 114.08(12) n
N1 C10 H10A 108.7 n
C9 C10 H10A 108.7 n
N1 C10 H10B 108.7 n
C9 C10 H10B 108.7 n
H10A C10 H10B 107.6 n
N1 C11 C12 111.12(13) n
N1 C11 H11A 109.4 n
C12 C11 H11A 109.4 n
N1 C11 H11B 109.4 n
C12 C11 H11B 109.4 n
H11A C11 H11B 108.0 n
N2 C12 C11 111.50(12) n
N2 C12 H12A 109.3 n
C11 C12 H12A 109.3 n
N2 C12 H12B 109.3 n
C11 C12 H12B 109.3 n
H12A C12 H12B 108.0 n
N2 C13 C14 110.62(13) n
N2 C13 H13A 109.5 n
C14 C13 H13A 109.5 n
N2 C13 H13B 109.5 n
C14 C13 H13B 109.5 n
H13A C13 H13B 108.1 n
N1 C14 C13 110.38(13) n
N1 C14 H14A 109.6 n
C13 C14 H14A 109.6 n
N1 C14 H14B 109.6 n
C13 C14 H14B 109.6 n
H14A C14 H14B 108.1 n
C20 C15 C16 117.55(15) n
C20 C15 N2 122.33(13) n
C16 C15 N2 120.01(14) n
C17 C16 C15 121.32(16) n
C17 C16 H16 119.3 n
C15 C16 H16 119.3 n
C18 C17 C16 118.77(15) n
C18 C17 H17 120.6 n
C16 C17 H17 120.6 n
F C18 C19 119.01(15) n
F C18 C17 118.82(15) n
C19 C18 C17 122.17(15) n
C18 C19 C20 118.99(16) n
C18 C19 H19 120.5 n
C20 C19 H19 120.5 n
C19 C20 C15 121.18(15) n
C19 C20 H20 119.4 n
C15 C20 H20 119.4 n
C2 C21 H21A 109.5 n
C2 C21 H21B 109.5 n
H21A C21 H21B 109.5 n
C2 C21 H21C 109.5 n
H21A C21 H21C 109.5 n
H21B C21 H21C 109.5 n
C22 O3 H3O 108(2) n
O3 C22 C23 109.82(16) n
O3 C22 H22A 109.7 n
C23 C22 H22A 109.7 n
O3 C22 H22B 109.7 n
C23 C22 H22B 109.7 n
H22A C22 H22B 108.2 n
C22 C23 C24 112.84(18) n
C22 C23 H23A 109.0 n
C24 C23 H23A 109.0 n
C22 C23 H23B 109.0 n
C24 C23 H23B 109.0 n
H23A C23 H23B 107.8 n
C23 C24 H24A 109.5 n
C23 C24 H24B 109.5 n
H24A C24 H24B 109.5 n
C23 C24 H24C 109.5 n
H24A C24 H24C 109.5 n
H24B C24 H24C 109.5 n
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
F C18 . 1.3682(19) n
O1 C8 . 1.3693(19) y
O1 C1 . 1.388(2) y
O2 C9 . 1.421(2) y
O2 H2O . 0.923(15) n
N1 C10 . 1.494(2) y
N1 C14 . 1.4983(19) y
N1 C11 . 1.5043(17) y
N1 H1 . 0.9300 n
N2 C15 . 1.410(2) y
N2 C13 . 1.4602(18) n
N2 C12 . 1.4704(19) n
C1 C2 . 1.352(2) n
C1 C9 . 1.496(2) n
C2 C3 . 1.443(3) n
C2 C21 . 1.492(3) n
C3 C8 . 1.397(3) n
C3 C4 . 1.407(2) n
C4 C5 . 1.380(3) n
C4 H4 . 0.9500 n
C5 C6 . 1.394(3) n
C5 H5 . 0.9500 n
C6 C7 . 1.391(2) n
C6 H6 . 0.9500 n
C7 C8 . 1.381(3) n
C7 H7 . 0.9500 n
C9 C10 . 1.533(2) n
C9 H9 . 1.0000 n
C10 H10A . 0.9900 n
C10 H10B . 0.9900 n
C11 C12 . 1.509(2) n
C11 H11A . 0.9900 n
C11 H11B . 0.9900 n
C12 H12A . 0.9900 n
C12 H12B . 0.9900 n
C13 C14 . 1.510(2) n
C13 H13A . 0.9900 n
C13 H13B . 0.9900 n
C14 H14A . 0.9900 n
C14 H14B . 0.9900 n
C15 C20 . 1.404(2) n
C15 C16 . 1.405(2) n
C16 C17 . 1.384(2) n
C16 H16 . 0.9500 n
C17 C18 . 1.375(3) n
C17 H17 . 0.9500 n
C18 C19 . 1.370(2) n
C19 C20 . 1.386(2) n
C19 H19 . 0.9500 n
C20 H20 . 0.9500 n
C21 H21A . 0.9800 n
C21 H21B . 0.9800 n
C21 H21C . 0.9800 n
O3 C22 . 1.425(2) n
O3 H3O . 0.937(18) n
C22 C23 . 1.497(3) n
C22 H22A . 0.9900 n
C22 H22B . 0.9900 n
C23 C24 . 1.523(3) n
C23 H23A . 0.9900 n
C23 H23B . 0.9900 n
C24 H24A . 0.9800 n
C24 H24B . 0.9800 n
C24 H24C . 0.9800 n
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
N1 H1 Cl . 0.93 2.15 3.0806(15) 174.4
O3 H3O Cl . 0.937(18) 2.245(19) 3.1546(15) 163(3)
O2 H2O Cl 2_655 0.923(15) 2.172(15) 3.0906(11) 173(2)
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
_geom_torsion_publ_flag
C1 C9 C10 N1 -163.04(14) y
C9 C10 N1 C11 174.39(13) y
C2 C1 C9 C10 127.83(18) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21181329
