#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/62/2226237.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_2226237
loop_
_publ_author_name
'Jian, Fang-Fang'
'Ni, Zhi-Peng'
_publ_section_title
;
 4-[Bis(3,4-dimethoxyphenyl)methyl]pyridine ethanol monosolvate
;
_journal_coeditor_code           NG2771
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1378
_journal_paper_doi               10.1107/S1600536810017460
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H23 N O4, C2 H6 O'
_chemical_formula_moiety         'C22 H23 N O4, C2 H6 O'
_chemical_formula_sum            'C24 H29 N O5'
_chemical_formula_weight         411.48
_chemical_melting_point          342
_chemical_name_systematic
;
4-[Bis(3,4-dimethoxyphenyl)methyl]pyridine ethanol monosolvate
;
_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                90.00
_cell_angle_beta                 107.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.564(6)
_cell_length_b                   8.3810(17)
_cell_length_c                   19.440(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.45
_cell_volume                     4582.6(18)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al.,  1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14513
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0632
_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)+(0.0700P)²+0.6422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2669
_reflns_number_total             5573
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng2771.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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226237
_cod_database_fobs_code          2226237
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
O O1 0.30498(6) 1.1065(2) 0.93614(10) 0.0848(6) Uani d . 1 . .
O O2 0.23104(6) 1.2671(2) 0.86968(10) 0.0795(5) Uani d . 1 . .
O O3 0.07275(6) 1.2438(2) 0.48851(8) 0.0711(5) Uani d . 1 . .
O O4 0.15262(5) 1.1115(2) 0.49173(8) 0.0648(5) Uani d . 1 . .
O O5 0.02886(9) 0.3191(3) 0.87938(15) 0.1157(8) Uani d . 1 . .
H H5 0.0360 0.3742 0.8494 0.139 Uiso calc R 1 . .
N N1 0.06698(8) 0.5258(3) 0.79531(13) 0.0770(6) Uani d . 1 . .
C C1 0.34474(13) 1.0218(4) 0.97716(19) 0.1275(14) Uani d . 1 . .
H H1B 0.3659 1.0926 1.0109 0.191 Uiso calc R 1 . .
H H1C 0.3608 0.9765 0.9458 0.191 Uiso calc R 1 . .
H H1D 0.3349 0.9380 1.0030 0.191 Uiso calc R 1 . .
C C2 0.19141(11) 1.3623(4) 0.83401(19) 0.1037(11) Uani d . 1 . .
H H2A 0.1957 1.4676 0.8544 0.156 Uiso calc R 1 . .
H H2B 0.1631 1.3158 0.8399 0.156 Uiso calc R 1 . .
H H2C 0.1884 1.3683 0.7835 0.156 Uiso calc R 1 . .
C C3 0.24084(8) 0.8041(3) 0.80555(12) 0.0592(6) Uani d . 1 . .
H H3A 0.2443 0.6994 0.7922 0.071 Uiso calc R 1 . .
C C4 0.27668(8) 0.8747(3) 0.86124(13) 0.0627(7) Uani d . 1 . .
H H4A 0.3039 0.8167 0.8845 0.075 Uiso calc R 1 . .
C C5 0.27240(8) 1.0275(3) 0.88221(12) 0.0573(6) Uani d . 1 . .
C C6 0.23211(8) 1.1147(3) 0.84613(12) 0.0550(6) Uani d . 1 . .
C C7 0.19656(8) 1.0447(3) 0.79090(12) 0.0546(6) Uani d . 1 . .
H H7A 0.1696 1.1034 0.7672 0.066 Uiso calc R 1 . .
C C8 0.20042(7) 0.8876(3) 0.77007(11) 0.0491(5) Uani d . 1 . .
C C9 0.16086(7) 0.8074(3) 0.71137(10) 0.0503(6) Uani d . 1 . .
H H9A 0.1764 0.7297 0.6884 0.060 Uiso calc R 1 . .
C C10 0.13455(7) 0.9216(3) 0.65203(11) 0.0493(5) Uani d . 1 . .
C C11 0.09260(8) 0.9934(3) 0.64980(12) 0.0608(7) Uani d . 1 . .
H H11A 0.0783 0.9687 0.6849 0.073 Uiso calc R 1 . .
C C12 0.07107(8) 1.1021(3) 0.59624(12) 0.0626(7) Uani d . 1 . .
H H12A 0.0427 1.1508 0.5960 0.075 Uiso calc R 1 . .
C C13 0.09124(8) 1.1383(3) 0.54365(11) 0.0528(6) Uani d . 1 . .
C C14 0.13426(7) 1.0673(3) 0.54553(11) 0.0481(5) Uani d . 1 . .
C C15 0.15522(7) 0.9611(3) 0.59909(11) 0.0486(5) Uani d . 1 . .
H H15A 0.1839 0.9142 0.6002 0.058 Uiso calc R 1 . .
C C16 0.02736(11) 1.3087(4) 0.48086(18) 0.1096(12) Uani d . 1 . .
H H16A 0.0186 1.3801 0.4403 0.164 Uiso calc R 1 . .
H H16B 0.0282 1.3659 0.5240 0.164 Uiso calc R 1 . .
H H16C 0.0045 1.2240 0.4731 0.164 Uiso calc R 1 . .
C C17 0.19682(9) 1.0437(3) 0.49298(14) 0.0800(8) Uani d . 1 . .
H H17A 0.2065 1.0867 0.4540 0.120 Uiso calc R 1 . .
H H17B 0.1935 0.9300 0.4877 0.120 Uiso calc R 1 . .
H H17C 0.2203 1.0683 0.5382 0.120 Uiso calc R 1 . .
C C18 0.12750(8) 0.7117(3) 0.74155(11) 0.0517(6) Uani d . 1 . .
C C19 0.09979(10) 0.5923(3) 0.70163(13) 0.0783(8) Uani d . 1 . .
H H19A 0.1008 0.5715 0.6551 0.094 Uiso calc R 1 . .
C C20 0.07074(11) 0.5034(4) 0.72947(17) 0.0918(9) Uani d . 1 . .
H H20A 0.0527 0.4231 0.7009 0.110 Uiso calc R 1 . .
C C21 0.09305(9) 0.6417(3) 0.83336(14) 0.0657(7) Uani d . 1 . .
H H21A 0.0909 0.6613 0.8793 0.079 Uiso calc R 1 . .
C C22 0.12338(8) 0.7359(3) 0.80920(12) 0.0566(6) Uani d . 1 . .
H H22A 0.1410 0.8157 0.8388 0.068 Uiso calc R 1 . .
C C23 0.0512(2) 0.0797(6) 0.8412(3) 0.227(3) Uani d . 1 . .
H H23A 0.0652 -0.0205 0.8605 0.340 Uiso calc R 1 . .
H H23B 0.0658 0.1179 0.8066 0.340 Uiso calc R 1 . .
H H23C 0.0177 0.0656 0.8181 0.340 Uiso calc R 1 . .
C C24 0.05815(13) 0.1877(5) 0.8959(2) 0.1247(13) Uani d . 1 . .
H H24A 0.0909 0.2236 0.9096 0.150 Uiso calc R 1 . .
H H24B 0.0534 0.1345 0.9374 0.150 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
C5 O1 C1 . . 117.8(2) ?
C6 O2 C2 . . 117.9(2) ?
C13 O3 C16 . . 117.95(19) ?
C14 O4 C17 . . 117.27(18) ?
C24 O5 H5 . . 109.5 ?
C21 N1 C20 . . 115.9(2) ?
O1 C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C1 H1D . . 109.5 ?
H1B C1 H1D . . 109.5 ?
H1C C1 H1D . . 109.5 ?
O2 C2 H2A . . 109.5 ?
O2 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
O2 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C8 C3 C4 . . 120.7(2) ?
C8 C3 H3A . . 119.7 ?
C4 C3 H3A . . 119.7 ?
C5 C4 C3 . . 120.9(2) ?
C5 C4 H4A . . 119.5 ?
C3 C4 H4A . . 119.5 ?
O1 C5 C4 . . 125.5(2) ?
O1 C5 C6 . . 115.3(2) ?
C4 C5 C6 . . 119.2(2) ?
O2 C6 C7 . . 124.7(2) ?
O2 C6 C5 . . 115.4(2) ?
C7 C6 C5 . . 119.9(2) ?
C6 C7 C8 . . 121.1(2) ?
C6 C7 H7A . . 119.4 ?
C8 C7 H7A . . 119.4 ?
C3 C8 C7 . . 118.2(2) ?
C3 C8 C9 . . 120.1(2) ?
C7 C8 C9 . . 121.67(19) ?
C10 C9 C8 . . 112.84(19) ?
C10 C9 C18 . . 112.59(18) ?
C8 C9 C18 . . 112.63(16) ?
C10 C9 H9A . . 106.0 ?
C8 C9 H9A . . 106.0 ?
C18 C9 H9A . . 106.0 ?
C11 C10 C15 . . 118.3(2) ?
C11 C10 C9 . . 123.36(19) ?
C15 C10 C9 . . 118.31(19) ?
C10 C11 C12 . . 121.1(2) ?
C10 C11 H11A . . 119.4 ?
C12 C11 H11A . . 119.4 ?
C13 C12 C11 . . 120.2(2) ?
C13 C12 H12A . . 119.9 ?
C11 C12 H12A . . 119.9 ?
C12 C13 O3 . . 124.7(2) ?
C12 C13 C14 . . 119.4(2) ?
O3 C13 C14 . . 115.96(19) ?
C15 C14 O4 . . 124.44(19) ?
C15 C14 C13 . . 119.63(19) ?
O4 C14 C13 . . 115.93(19) ?
C14 C15 C10 . . 121.4(2) ?
C14 C15 H15A . . 119.3 ?
C10 C15 H15A . . 119.3 ?
O3 C16 H16A . . 109.5 ?
O3 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O3 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O4 C17 H17A . . 109.5 ?
O4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C22 . . 115.8(2) ?
C19 C18 C9 . . 120.7(2) ?
C22 C18 C9 . . 123.4(2) ?
C20 C19 C18 . . 120.8(2) ?
C20 C19 H19A . . 119.6 ?
C18 C19 H19A . . 119.6 ?
N1 C20 C19 . . 123.5(3) ?
N1 C20 H20A . . 118.2 ?
C19 C20 H20A . . 118.2 ?
N1 C21 C22 . . 124.0(2) ?
N1 C21 H21A . . 118.0 ?
C22 C21 H21A . . 118.0 ?
C18 C22 C21 . . 120.0(2) ?
C18 C22 H22A . . 120.0 ?
C21 C22 H22A . . 120.0 ?
C24 C23 H23A . . 109.5 ?
C24 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C24 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C23 C24 O5 . . 114.7(4) ?
C23 C24 H24A . . 108.6 ?
O5 C24 H24A . . 108.6 ?
C23 C24 H24B . . 108.6 ?
O5 C24 H24B . . 108.6 ?
H24A C24 H24B . . 107.6 ?
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
O1 C5 . 1.358(3) ?
O1 C1 . 1.395(3) ?
O2 C6 . 1.361(3) ?
O2 C2 . 1.410(3) ?
O3 C13 . 1.367(3) ?
O3 C16 . 1.413(3) ?
O4 C14 . 1.369(2) ?
O4 C17 . 1.418(3) ?
O5 C24 . 1.377(4) ?
O5 H5 . 0.8200 ?
N1 C21 . 1.317(3) ?
N1 C20 . 1.332(3) ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C1 H1D . 0.9600 ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 C8 . 1.373(3) ?
C3 C4 . 1.392(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.362(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.389(3) ?
C6 C7 . 1.381(3) ?
C7 C8 . 1.392(3) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.517(3) ?
C9 C10 . 1.516(3) ?
C9 C18 . 1.522(3) ?
C9 H9A . 0.9800 ?
C10 C11 . 1.367(3) ?
C10 C15 . 1.389(3) ?
C11 C12 . 1.383(3) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.367(3) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.395(3) ?
C14 C15 . 1.365(3) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.373(3) ?
C18 C22 . 1.373(3) ?
C19 C20 . 1.368(4) ?
C19 H19A . 0.9300 ?
C20 H20A . 0.9300 ?
C21 C22 . 1.381(3) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 C24 . 1.362(5) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
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
O5 H5 N1 1_555 0.82 2.04 2.842(4) 167 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
C8 C3 C4 C5 . . . . 0.5(3) ?
C1 O1 C5 C4 . . . . -4.8(4) ?
C1 O1 C5 C6 . . . . 176.1(3) ?
C3 C4 C5 O1 . . . . 179.4(2) ?
C3 C4 C5 C6 . . . . -1.5(3) ?
C2 O2 C6 C7 . . . . -1.8(4) ?
C2 O2 C6 C5 . . . . 178.7(2) ?
O1 C5 C6 O2 . . . . 0.3(3) ?
C4 C5 C6 O2 . . . . -178.9(2) ?
O1 C5 C6 C7 . . . . -179.3(2) ?
C4 C5 C6 C7 . . . . 1.5(3) ?
O2 C6 C7 C8 . . . . -180.0(2) ?
C5 C6 C7 C8 . . . . -0.5(3) ?
C4 C3 C8 C7 . . . . 0.6(3) ?
C4 C3 C8 C9 . . . . -177.74(19) ?
C6 C7 C8 C3 . . . . -0.6(3) ?
C6 C7 C8 C9 . . . . 177.71(19) ?
C3 C8 C9 C10 . . . . -147.48(19) ?
C7 C8 C9 C10 . . . . 34.3(3) ?
C3 C8 C9 C18 . . . . 83.7(2) ?
C7 C8 C9 C18 . . . . -94.6(2) ?
C8 C9 C10 C11 . . . . -97.2(3) ?
C18 C9 C10 C11 . . . . 31.7(3) ?
C8 C9 C10 C15 . . . . 79.6(2) ?
C18 C9 C10 C15 . . . . -151.5(2) ?
C15 C10 C11 C12 . . . . 0.2(4) ?
C9 C10 C11 C12 . . . . 177.1(2) ?
C10 C11 C12 C13 . . . . 0.8(4) ?
C11 C12 C13 O3 . . . . 180.0(2) ?
C11 C12 C13 C14 . . . . -1.5(4) ?
C16 O3 C13 C12 . . . . -6.5(4) ?
C16 O3 C13 C14 . . . . 174.9(2) ?
C17 O4 C14 C15 . . . . -1.1(3) ?
C17 O4 C14 C13 . . . . 178.8(2) ?
C12 C13 C14 C15 . . . . 1.0(3) ?
O3 C13 C14 C15 . . . . 179.7(2) ?
C12 C13 C14 O4 . . . . -178.9(2) ?
O3 C13 C14 O4 . . . . -0.2(3) ?
O4 C14 C15 C10 . . . . -180.0(2) ?
C13 C14 C15 C10 . . . . 0.1(3) ?
C11 C10 C15 C14 . . . . -0.7(3) ?
C9 C10 C15 C14 . . . . -177.8(2) ?
C10 C9 C18 C19 . . . . 72.2(3) ?
C8 C9 C18 C19 . . . . -158.8(2) ?
C10 C9 C18 C22 . . . . -108.8(2) ?
C8 C9 C18 C22 . . . . 20.2(3) ?
C22 C18 C19 C20 . . . . -0.9(4) ?
C9 C18 C19 C20 . . . . 178.2(3) ?
C21 N1 C20 C19 . . . . 0.5(4) ?
C18 C19 C20 N1 . . . . 0.4(5) ?
C20 N1 C21 C22 . . . . -0.9(4) ?
C19 C18 C22 C21 . . . . 0.5(3) ?
C9 C18 C22 C21 . . . . -178.5(2) ?
N1 C21 C22 C18 . . . . 0.4(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26000932
