#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227081.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_2227081
loop_
_publ_author_name
'Chantrapromma, Suchada'
'Chanawanno, Kullapa'
'Fun, Hoong-Kun'
_publ_section_title
;
 (E)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium
 4-methylbenzenesulfonate monohydrate
;
_journal_coeditor_code           SJ5034
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1975
_journal_page_last               o1976
_journal_paper_doi               10.1107/S1600536810026309
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H19 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C16 H19 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C23 H28 N2 O4 S'
_chemical_formula_weight         428.53
_chemical_melting_point_gt       468
_chemical_melting_point_lt       469
_chemical_name_systematic
;
(E)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium
4-methylbenzenesulfonate monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.801(3)
_cell_angle_beta                 79.438(3)
_cell_angle_gamma                76.865(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3469(9)
_cell_length_b                   9.8860(12)
_cell_length_c                   15.5541(19)
_cell_measurement_reflns_used    4122
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.36
_cell_volume                     1056.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+1.5338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3307
_reflns_number_total             4122
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj5034.cif
_cod_data_source_block           I
_cod_database_code               2227081
_cod_database_fobs_code          2227081
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 1.0171(3) 0.9737(2) 0.12371(15) 0.0145(5) Uani d . 1 . .
N N2 -0.1299(3) 0.8266(3) 0.39380(16) 0.0215(5) Uani d . 1 . .
C C1 1.1969(4) 0.9572(3) 0.08076(18) 0.0176(6) Uani d . 1 . .
H H1A 1.2683 1.0256 0.0766 0.021 Uiso calc R 1 . .
C C2 1.2745(4) 0.8414(3) 0.04353(19) 0.0198(6) Uani d . 1 . .
H H2A 1.3976 0.8309 0.0143 0.024 Uiso calc R 1 . .
C C3 1.1662(4) 0.7399(3) 0.05011(18) 0.0189(6) Uani d . 1 . .
H H3A 1.2161 0.6606 0.0252 0.023 Uiso calc R 1 . .
C C4 0.9842(4) 0.7579(3) 0.09382(18) 0.0170(6) Uani d . 1 . .
H H4A 0.9115 0.6905 0.0975 0.020 Uiso calc R 1 . .
C C5 0.9067(4) 0.8750(3) 0.13271(18) 0.0152(5) Uani d . 1 . .
C C6 0.7180(4) 0.8965(3) 0.18253(18) 0.0166(6) Uani d . 1 . .
H H6A 0.6710 0.9821 0.2007 0.020 Uiso calc R 1 . .
C C7 0.6089(4) 0.7978(3) 0.20334(18) 0.0177(6) Uani d . 1 . .
H H7A 0.6566 0.7156 0.1812 0.021 Uiso calc R 1 . .
C C8 0.4235(4) 0.8062(3) 0.25704(18) 0.0166(5) Uani d . 1 . .
C C9 0.3246(4) 0.6955(3) 0.26819(19) 0.0182(6) Uani d . 1 . .
H H9A 0.3816 0.6174 0.2431 0.022 Uiso calc R 1 . .
C C10 0.1460(4) 0.6991(3) 0.31509(18) 0.0168(6) Uani d . 1 . .
H H10A 0.0860 0.6230 0.3223 0.020 Uiso calc R 1 . .
C C11 0.0532(4) 0.8173(3) 0.35233(18) 0.0163(5) Uani d . 1 . .
C C12 0.1546(4) 0.9257(3) 0.34420(18) 0.0176(6) Uani d . 1 . .
H H12A 0.0992 1.0026 0.3707 0.021 Uiso calc R 1 . .
C C13 0.3347(4) 0.9203(3) 0.29778(18) 0.0172(6) Uani d . 1 . .
H H13A 0.3980 0.9937 0.2935 0.021 Uiso calc R 1 . .
C C14 0.9449(4) 1.1036(3) 0.16027(19) 0.0186(6) Uani d . 1 . .
H H14A 0.8340 1.1563 0.1345 0.028 Uiso calc R 1 . .
H H14B 1.0398 1.1612 0.1460 0.028 Uiso calc R 1 . .
H H14C 0.9142 1.0774 0.2241 0.028 Uiso calc R 1 . .
C C15 -0.2224(4) 0.7057(3) 0.4121(2) 0.0236(6) Uani d . 1 . .
H H15A -0.2238 0.6787 0.3570 0.035 Uiso calc R 1 . .
H H15B -0.3496 0.7309 0.4400 0.035 Uiso calc R 1 . .
H H15C -0.1552 0.6275 0.4515 0.035 Uiso calc R 1 . .
C C16 -0.2284(4) 0.9532(3) 0.4263(2) 0.0248(6) Uani d . 1 . .
H H16A -0.2241 1.0353 0.3784 0.037 Uiso calc R 1 . .
H H16B -0.1688 0.9626 0.4740 0.037 Uiso calc R 1 . .
H H16C -0.3574 0.9455 0.4481 0.037 Uiso calc R 1 . .
S S1 0.39079(9) 0.30482(7) 0.18364(5) 0.01550(19) Uani d . 1 . .
O O1 0.3624(3) 0.2330(2) 0.11664(13) 0.0202(4) Uani d . 1 . .
O O2 0.4315(3) 0.4458(2) 0.14332(13) 0.0214(5) Uani d . 1 . .
O O3 0.5235(3) 0.2178(2) 0.24342(14) 0.0205(4) Uani d . 1 . .
C C17 0.1685(3) 0.3327(3) 0.25164(18) 0.0138(5) Uani d . 1 . .
C C18 0.0064(4) 0.3932(3) 0.21068(18) 0.0157(5) Uani d . 1 . .
H H18A 0.0153 0.4239 0.1488 0.019 Uiso calc R 1 . .
C C19 -0.1682(4) 0.4069(3) 0.26349(19) 0.0170(6) Uani d . 1 . .
H H19A -0.2767 0.4449 0.2364 0.020 Uiso calc R 1 . .
C C20 -0.1835(4) 0.3651(3) 0.35578(19) 0.0182(6) Uani d . 1 . .
C C21 -0.0197(4) 0.3085(3) 0.39579(19) 0.0196(6) Uani d . 1 . .
H H21A -0.0280 0.2819 0.4578 0.024 Uiso calc R 1 . .
C C22 0.1561(4) 0.2916(3) 0.34368(18) 0.0166(6) Uani d . 1 . .
H H22A 0.2647 0.2529 0.3707 0.020 Uiso calc R 1 . .
C C23 -0.3743(4) 0.3757(3) 0.4126(2) 0.0266(7) Uani d . 1 . .
H H23A -0.3581 0.3418 0.4746 0.040 Uiso calc R 1 . .
H H23B -0.4472 0.3190 0.3963 0.040 Uiso calc R 1 . .
H H23C -0.4389 0.4730 0.4031 0.040 Uiso calc R 1 . .
O O1W 0.7344(3) 0.5643(2) 0.04598(15) 0.0251(5) Uani d . 1 . .
H H1W1 0.645(7) 0.524(5) 0.070(3) 0.056(13) Uiso d . 1 . .
H H2W1 0.699(5) 0.618(4) -0.009(3) 0.033(10) Uiso 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'
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'
S S 0.1246 0.1234 '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
C1 N1 C5 . . 121.8(2) ?
C1 N1 C14 . . 117.0(2) ?
C5 N1 C14 . . 121.2(2) ?
C11 N2 C15 . . 120.3(2) ?
C11 N2 C16 . . 120.6(2) ?
C15 N2 C16 . . 118.9(2) ?
N1 C1 C2 . . 121.1(2) ?
N1 C1 H1A . . 119.5 ?
C2 C1 H1A . . 119.5 ?
C1 C2 C3 . . 118.9(2) ?
C1 C2 H2A . . 120.5 ?
C3 C2 H2A . . 120.5 ?
C4 C3 C2 . . 119.4(2) ?
C4 C3 H3A . . 120.3 ?
C2 C3 H3A . . 120.3 ?
C3 C4 C5 . . 121.5(2) ?
C3 C4 H4A . . 119.3 ?
C5 C4 H4A . . 119.3 ?
N1 C5 C4 . . 117.3(2) ?
N1 C5 C6 . . 118.9(2) ?
C4 C5 C6 . . 123.8(2) ?
C7 C6 C5 . . 122.8(2) ?
C7 C6 H6A . . 118.6 ?
C5 C6 H6A . . 118.6 ?
C6 C7 C8 . . 126.8(3) ?
C6 C7 H7A . . 116.6 ?
C8 C7 H7A . . 116.6 ?
C13 C8 C9 . . 117.2(2) ?
C13 C8 C7 . . 123.7(2) ?
C9 C8 C7 . . 119.0(2) ?
C10 C9 C8 . . 122.1(2) ?
C10 C9 H9A . . 119.0 ?
C8 C9 H9A . . 119.0 ?
C9 C10 C11 . . 120.6(2) ?
C9 C10 H10A . . 119.7 ?
C11 C10 H10A . . 119.7 ?
N2 C11 C12 . . 121.5(2) ?
N2 C11 C10 . . 121.1(2) ?
C12 C11 C10 . . 117.4(2) ?
C13 C12 C11 . . 121.5(2) ?
C13 C12 H12A . . 119.3 ?
C11 C12 H12A . . 119.3 ?
C12 C13 C8 . . 121.1(2) ?
C12 C13 H13A . . 119.5 ?
C8 C13 H13A . . 119.5 ?
N1 C14 H14A . . 109.5 ?
N1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N2 C15 H15A . . 109.5 ?
N2 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N2 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C16 H16A . . 109.5 ?
N2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O3 S1 O2 . . 113.73(11) ?
O3 S1 O1 . . 113.30(12) ?
O2 S1 O1 . . 111.86(12) ?
O3 S1 C17 . . 106.05(12) ?
O2 S1 C17 . . 105.69(11) ?
O1 S1 C17 . . 105.35(11) ?
C22 C17 C18 . . 120.5(2) ?
C22 C17 S1 . . 120.3(2) ?
C18 C17 S1 . . 119.2(2) ?
C19 C18 C17 . . 119.1(2) ?
C19 C18 H18A . . 120.4 ?
C17 C18 H18A . . 120.4 ?
C20 C19 C18 . . 121.2(2) ?
C20 C19 H19A . . 119.4 ?
C18 C19 H19A . . 119.4 ?
C19 C20 C21 . . 118.9(2) ?
C19 C20 C23 . . 120.9(3) ?
C21 C20 C23 . . 120.2(3) ?
C22 C21 C20 . . 120.6(3) ?
C22 C21 H21A . . 119.7 ?
C20 C21 H21A . . 119.7 ?
C17 C22 C21 . . 119.6(2) ?
C17 C22 H22A . . 120.2 ?
C21 C22 H22A . . 120.2 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
H1W1 O1W H2W1 . . 105(4) ?
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 C1 . 1.360(3) ?
N1 C5 . 1.372(3) ?
N1 C14 . 1.480(3) ?
N2 C11 . 1.374(3) ?
N2 C15 . 1.450(4) ?
N2 C16 . 1.454(4) ?
C1 C2 . 1.371(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.390(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.378(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.396(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.456(4) ?
C6 C7 . 1.343(4) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.458(4) ?
C7 H7A . 0.9300 ?
C8 C13 . 1.402(4) ?
C8 C9 . 1.406(4) ?
C9 C10 . 1.377(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.411(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.407(4) ?
C12 C13 . 1.383(4) ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
S1 O3 . 1.454(2) ?
S1 O2 . 1.4553(19) ?
S1 O1 . 1.464(2) ?
S1 C17 . 1.780(3) ?
C17 C22 . 1.381(4) ?
C17 C18 . 1.396(4) ?
C18 C19 . 1.389(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.384(4) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.395(4) ?
C20 C23 . 1.511(4) ?
C21 C22 . 1.392(4) ?
C21 H21A . 0.9300 ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
O1W H1W1 . 0.83(5) ?
O1W H2W1 . 0.94(4) ?
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
O1W H1W1 O2 1_555 0.83(5) 1.96(5) 2.774(3) 170(4) y
O1W H2W1 O1 2_665 0.94(4) 1.99(4) 2.906(3) 167(3) y
C1 H1A O1 1_665 0.93 2.55 3.424(3) 157 y
C2 H2A O1 2_765 0.93 2.54 3.382(4) 150 y
C4 H4A O1W 1_555 0.93 2.35 3.222(4) 157 y
C6 H6A O3 1_565 0.93 2.53 3.456(4) 176 y
C9 H9A O2 1_555 0.93 2.49 3.376(3) 158 y
C13 H13A O3 1_565 0.93 2.49 3.390(4) 164 y
C14 H14B O1 1_665 0.96 2.56 3.479(4) 161 y
C22 H22A O3 1_555 0.93 2.51 2.894(3) 105 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 C1 C2 . . . . 0.8(4) ?
C14 N1 C1 C2 . . . . -178.9(3) ?
N1 C1 C2 C3 . . . . 0.1(4) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C2 C3 C4 C5 . . . . -0.8(4) ?
C1 N1 C5 C4 . . . . -1.7(4) ?
C14 N1 C5 C4 . . . . 178.1(2) ?
C1 N1 C5 C6 . . . . 177.6(2) ?
C14 N1 C5 C6 . . . . -2.6(4) ?
C3 C4 C5 N1 . . . . 1.7(4) ?
C3 C4 C5 C6 . . . . -177.6(3) ?
N1 C5 C6 C7 . . . . -172.2(3) ?
C4 C5 C6 C7 . . . . 7.1(4) ?
C5 C6 C7 C8 . . . . 176.3(3) ?
C6 C7 C8 C13 . . . . -2.3(4) ?
C6 C7 C8 C9 . . . . 176.7(3) ?
C13 C8 C9 C10 . . . . 1.6(4) ?
C7 C8 C9 C10 . . . . -177.4(3) ?
C8 C9 C10 C11 . . . . 1.5(4) ?
C15 N2 C11 C12 . . . . -171.6(3) ?
C16 N2 C11 C12 . . . . 3.5(4) ?
C15 N2 C11 C10 . . . . 9.3(4) ?
C16 N2 C11 C10 . . . . -175.6(3) ?
C9 C10 C11 N2 . . . . 175.4(3) ?
C9 C10 C11 C12 . . . . -3.8(4) ?
N2 C11 C12 C13 . . . . -176.0(3) ?
C10 C11 C12 C13 . . . . 3.1(4) ?
C11 C12 C13 C8 . . . . -0.1(4) ?
C9 C8 C13 C12 . . . . -2.3(4) ?
C7 C8 C13 C12 . . . . 176.7(3) ?
O3 S1 C17 C22 . . . . 8.8(2) ?
O2 S1 C17 C22 . . . . -112.3(2) ?
O1 S1 C17 C22 . . . . 129.2(2) ?
O3 S1 C17 C18 . . . . -169.54(19) ?
O2 S1 C17 C18 . . . . 69.4(2) ?
O1 S1 C17 C18 . . . . -49.1(2) ?
C22 C17 C18 C19 . . . . -2.3(4) ?
S1 C17 C18 C19 . . . . 176.08(19) ?
C17 C18 C19 C20 . . . . 1.6(4) ?
C18 C19 C20 C21 . . . . 0.1(4) ?
C18 C19 C20 C23 . . . . -177.9(2) ?
C19 C20 C21 C22 . . . . -1.3(4) ?
C23 C20 C21 C22 . . . . 176.7(2) ?
C18 C17 C22 C21 . . . . 1.1(4) ?
S1 C17 C22 C21 . . . . -177.2(2) ?
C20 C21 C22 C17 . . . . 0.7(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656168
2 PubChem 139079427
