#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220582.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_2220582
loop_
_publ_author_name
'Murugavel, S.'
'SubbiahPandi, A.'
'Srikanth, C.'
'Kalainathan, S.'
_publ_section_title
;
 4-(3-Ethoxy-4-hydroxystyryl)-1-methylpyridinium tosylate monohydrate
;
_journal_coeditor_code           LX2079
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o71
_journal_paper_doi               10.1107/S1600536808041007
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H18 N O2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C16 H18 N O2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C23 H27 N O6 S'
_chemical_formula_weight         445.52
_chemical_name_systematic
;
4-(3-Ethoxy-4-hydroxystyryl)-1-methylpyridinium tosylate monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7700(4)
_cell_length_b                   9.7125(2)
_cell_length_c                   17.3394(5)
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.17
_cell_volume                     2249.53(10)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48719
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0574
_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)+(0.0893P)²+1.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                3610
_reflns_number_total             5310
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lx2079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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:

'_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220582
_cod_database_fobs_code          2220582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S S 0.72581(5) 0.48936(6) 0.59449(4) 0.0646(2) Uani d . 1 . .
O O1 0.92457(12) 0.27591(17) 0.20090(10) 0.0589(4) Uani d . 1 . .
H H1O 0.9248 0.2213 0.1649 0.088 Uiso calc R 1 . .
O O2 0.91242(13) 0.42417(17) 0.32358(10) 0.0604(4) Uani d . 1 . .
O O3 0.62950(16) 0.5133(2) 0.61455(17) 0.0998(8) Uani d . 1 . .
O O4 0.78329(17) 0.3912(2) 0.64784(16) 0.0958(8) Uani d . 1 . .
O O5 0.7116(2) 0.4619(2) 0.51204(15) 0.1024(8) Uani d . 1 . .
O O6 0.44858(19) 0.3921(3) 0.58789(15) 0.0855(6) Uani d D 1 . .
H H6OA 0.399(2) 0.427(3) 0.5530(19) 0.16(2) Uiso d D 1 . .
H H6OB 0.4608(18) 0.4682(16) 0.6128(13) 0.050(7) Uiso d D 1 . .
N N 0.55785(13) -0.0896(2) 0.63677(11) 0.0514(5) Uani d . 1 . .
C C1 0.56915(16) -0.1585(2) 0.57240(14) 0.0515(5) Uani d . 1 . .
H H1 0.5445 -0.2477 0.5633 0.062 Uiso calc R 1 . .
C C2 0.61625(16) -0.0993(2) 0.52038(13) 0.0484(5) Uani d . 1 . .
H H2 0.6230 -0.1481 0.4758 0.058 Uiso calc R 1 . .
C C3 0.65447(15) 0.0336(2) 0.53320(13) 0.0477(5) Uani d . 1 . .
C C4 0.64007(18) 0.1008(2) 0.60023(15) 0.0565(6) Uani d . 1 . .
H H4 0.6637 0.1902 0.6110 0.068 Uiso calc R 1 . .
C C5 0.59222(18) 0.0384(3) 0.65010(15) 0.0571(6) Uani d . 1 . .
H H5 0.5832 0.0856 0.6945 0.069 Uiso calc R 1 . .
C C6 0.5107(2) -0.1567(4) 0.69445(17) 0.0814(9) Uani d . 1 . .
H H6A 0.5615 -0.1870 0.7395 0.122 Uiso calc R 1 . .
H H6B 0.4723 -0.2345 0.6699 0.122 Uiso calc R 1 . .
H H6C 0.4673 -0.0924 0.7116 0.122 Uiso calc R 1 . .
C C7 0.70733(17) 0.1044(2) 0.48149(14) 0.0547(6) Uani d . 1 . .
H H7 0.7258 0.1957 0.4928 0.066 Uiso calc R 1 . .
C C8 0.73041(18) 0.0465(3) 0.41971(15) 0.0578(6) Uani d . 1 . .
H H8 0.7107 -0.0447 0.4098 0.069 Uiso calc R 1 . .
C C9 0.78346(17) 0.1085(3) 0.36470(14) 0.0545(6) Uani d . 1 . .
C C10 0.79432(19) 0.0317(3) 0.30061(16) 0.0616(6) Uani d . 1 . .
H H10 0.7700 -0.0580 0.2944 0.074 Uiso calc R 1 . .
C C11 0.84097(18) 0.0864(3) 0.24558(15) 0.0581(6) Uani d . 1 . .
H H11 0.8466 0.0335 0.2022 0.070 Uiso calc R 1 . .
C C12 0.87921(16) 0.2176(2) 0.25382(13) 0.0486(5) Uani d . 1 . .
C C13 0.87119(17) 0.2968(2) 0.31965(13) 0.0503(5) Uani d . 1 . .
C C14 0.82272(17) 0.2423(3) 0.37394(13) 0.0541(5) Uani d . 1 . .
H H14 0.8161 0.2952 0.4171 0.065 Uiso calc R 1 . .
C C15 0.9068(2) 0.5061(3) 0.39048(17) 0.0719(8) Uani d . 1 . .
H H15A 0.9420 0.4613 0.4393 0.086 Uiso calc R 1 . .
H H15B 0.8376 0.5191 0.3922 0.086 Uiso calc R 1 . .
C C16 0.9543(3) 0.6418(4) 0.3816(2) 0.1043(13) Uani d . 1 . .
H H16A 0.9518 0.6998 0.4259 0.156 Uiso calc R 1 . .
H H16B 0.9189 0.6851 0.3332 0.156 Uiso calc R 1 . .
H H16C 1.0228 0.6276 0.3801 0.156 Uiso calc R 1 . .
C C17 0.78797(16) 0.6487(2) 0.61343(14) 0.0476(5) Uani d . 1 . .
C C18 0.8387(2) 0.7012(3) 0.56113(17) 0.0652(7) Uani d . 1 . .
H H18 0.8428 0.6513 0.5163 0.078 Uiso calc R 1 . .
C C19 0.8839(2) 0.8288(3) 0.5755(2) 0.0784(9) Uani d . 1 . .
H H19 0.9184 0.8637 0.5398 0.094 Uiso calc R 1 . .
C C20 0.8792(2) 0.9043(3) 0.6399(2) 0.0763(9) Uani d . 1 . .
C C21 0.8292(2) 0.8499(3) 0.69306(18) 0.0749(9) Uani d . 1 . .
H H21 0.8265 0.8996 0.7383 0.090 Uiso calc R 1 . .
C C22 0.78351(19) 0.7234(3) 0.67996(14) 0.0592(6) Uani d . 1 . .
H H22 0.7496 0.6884 0.7160 0.071 Uiso calc R 1 . .
C C23 0.9251(3) 1.0473(3) 0.6528(3) 0.133(2) Uani d . 1 . .
H H23A 0.9759 1.0560 0.6237 0.200 Uiso calc R 1 . .
H H23B 0.9543 1.0611 0.7084 0.200 Uiso calc R 1 . .
H H23C 0.8740 1.1151 0.6343 0.200 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'
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
O5 S O4 . . 116.5(2) ?
O5 S O3 . . 110.9(2) ?
O4 S O3 . . 110.04(15) ?
O5 S C17 . . 107.10(10) ?
O4 S C17 . . 107.40(10) ?
O3 S C17 . . 104.10(10) ?
C12 O1 H1O . . 109.5 ?
C13 O2 C15 . . 116.5(2) ?
H6OA O6 H6OB . . 92.0(10) ?
C5 N C1 . . 120.1(2) ?
C5 N C6 . . 119.6(2) ?
C1 N C6 . . 120.2(2) ?
N C1 C2 . . 120.7(2) ?
N C1 H1 . . 119.6 ?
C2 C1 H1 . . 119.6 ?
C1 C2 C3 . . 120.6(2) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C4 C3 C2 . . 116.4(2) ?
C4 C3 C7 . . 119.2(2) ?
C2 C3 C7 . . 124.5(2) ?
C5 C4 C3 . . 121.0(2) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
N C5 C4 . . 121.1(2) ?
N C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
N C6 H6A . . 109.5 ?
N C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C8 C7 C3 . . 123.7(2) ?
C8 C7 H7 . . 118.2 ?
C3 C7 H7 . . 118.2 ?
C7 C8 C9 . . 127.7(2) ?
C7 C8 H8 . . 116.1 ?
C9 C8 H8 . . 116.1 ?
C10 C9 C14 . . 118.7(2) ?
C10 C9 C8 . . 118.1(2) ?
C14 C9 C8 . . 123.1(2) ?
C9 C10 C11 . . 120.6(2) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C12 C11 C10 . . 121.1(2) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
O1 C12 C11 . . 123.1(2) ?
O1 C12 C13 . . 117.6(2) ?
C11 C12 C13 . . 119.3(2) ?
O2 C13 C14 . . 125.4(2) ?
O2 C13 C12 . . 115.2(2) ?
C14 C13 C12 . . 119.3(2) ?
C13 C14 C9 . . 120.9(2) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
O2 C15 C16 . . 107.3(2) ?
O2 C15 H15A . . 110.3 ?
C16 C15 H15A . . 110.3 ?
O2 C15 H15B . . 110.3 ?
C16 C15 H15B . . 110.3 ?
H15A C15 H15B . . 108.5 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 119.4(2) ?
C18 C17 S . . 120.46(18) ?
C22 C17 S . . 120.07(19) ?
C17 C18 C19 . . 119.6(3) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C20 C19 C18 . . 121.8(3) ?
C20 C19 H19 . . 119.1 ?
C18 C19 H19 . . 119.1 ?
C19 C20 C21 . . 118.3(2) ?
C19 C20 C23 . . 121.1(4) ?
C21 C20 C23 . . 120.6(3) ?
C22 C21 C20 . . 121.0(3) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C17 . . 119.9(3) ?
C21 C22 H22 . . 120.1 ?
C17 C22 H22 . . 120.1 ?
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 ?
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
S O5 . 1.420(3) ?
S O4 . 1.427(2) ?
S O3 . 1.469(2) ?
S C17 . 1.760(2) ?
O1 C12 . 1.353(3) ?
O1 H1O . 0.8200 ?
O2 C13 . 1.356(3) ?
O2 C15 . 1.424(3) ?
O6 H6OA . 0.86(3) ?
O6 H6OB . 0.850(10) ?
N C5 . 1.330(3) ?
N C1 . 1.342(3) ?
N C6 . 1.471(3) ?
C1 C2 . 1.360(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.391(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(3) ?
C3 C7 . 1.457(3) ?
C4 C5 . 1.351(4) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.315(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.465(3) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.377(4) ?
C9 C14 . 1.401(3) ?
C10 C11 . 1.380(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.373(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.403(3) ?
C13 C14 . 1.385(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.496(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.371(3) ?
C17 C22 . 1.377(3) ?
C18 C19 . 1.382(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.351(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.383(5) ?
C20 C23 . 1.519(4) ?
C21 C22 . 1.373(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
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
O1 H1O O6 4_665 0.82 1.82 2.632(3) 169.9
O6 H6OB O3 . 0.850(10) 2.36(2) 2.692(3) 103.9(19)
O6 H6OA O5 3_666 0.86(3) 1.98(3) 2.832(4) 169(3)
C4 H4 O4 . 0.93 2.53 3.426(3) 160.8
C5 H5 O1 4_566 0.93 2.59 3.217(3) 125.2
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_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 N C1 C2 . . . . 0.5(3) ?
C6 N C1 C2 . . . . -177.3(2) ?
N C1 C2 C3 . . . . 0.5(3) ?
C1 C2 C3 C4 . . . . -1.1(3) ?
C1 C2 C3 C7 . . . . 179.0(2) ?
C2 C3 C4 C5 . . . . 0.6(3) ?
C7 C3 C4 C5 . . . . -179.4(2) ?
C1 N C5 C4 . . . . -0.9(3) ?
C6 N C5 C4 . . . . 176.9(2) ?
C3 C4 C5 N . . . . 0.3(4) ?
C4 C3 C7 C8 . . . . 175.4(2) ?
C2 C3 C7 C8 . . . . -4.7(4) ?
C3 C7 C8 C9 . . . . -179.7(2) ?
C7 C8 C9 C10 . . . . -175.9(2) ?
C7 C8 C9 C14 . . . . 3.5(4) ?
C14 C9 C10 C11 . . . . -1.4(4) ?
C8 C9 C10 C11 . . . . 178.0(2) ?
C9 C10 C11 C12 . . . . 1.1(4) ?
C10 C11 C12 O1 . . . . -179.3(2) ?
C10 C11 C12 C13 . . . . 0.4(4) ?
C15 O2 C13 C14 . . . . 1.6(4) ?
C15 O2 C13 C12 . . . . -179.0(2) ?
O1 C12 C13 O2 . . . . -1.3(3) ?
C11 C12 C13 O2 . . . . 179.0(2) ?
O1 C12 C13 C14 . . . . 178.16(19) ?
C11 C12 C13 C14 . . . . -1.6(3) ?
O2 C13 C14 C9 . . . . -179.4(2) ?
C12 C13 C14 C9 . . . . 1.2(3) ?
C10 C9 C14 C13 . . . . 0.3(4) ?
C8 C9 C14 C13 . . . . -179.2(2) ?
C13 O2 C15 C16 . . . . -178.7(3) ?
O5 S C17 C18 . . . . -19.3(2) ?
O4 S C17 C18 . . . . 106.6(2) ?
O3 S C17 C18 . . . . -136.8(2) ?
O5 S C17 C22 . . . . 158.9(2) ?
O4 S C17 C22 . . . . -75.3(2) ?
O3 S C17 C22 . . . . 41.4(2) ?
C22 C17 C18 C19 . . . . -0.6(4) ?
S C17 C18 C19 . . . . 177.6(2) ?
C17 C18 C19 C20 . . . . -0.2(4) ?
C18 C19 C20 C21 . . . . 1.2(4) ?
C18 C19 C20 C23 . . . . -177.1(3) ?
C19 C20 C21 C22 . . . . -1.3(4) ?
C23 C20 C21 C22 . . . . 176.9(3) ?
C20 C21 C22 C17 . . . . 0.6(4) ?
C18 C17 C22 C21 . . . . 0.4(4) ?
S C17 C22 C21 . . . . -177.75(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655692
