#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/61/2226109.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_2226109
loop_
_publ_author_name
'Loh, Wan-Sin'
'Fun, Hoong-Kun'
'Viji, A. J.'
'Sarveswari, S.'
'Vijayakumar, V.'
_publ_section_title
;
 (2E,4E)-1-(6-Chloro-2-methyl-4-phenyl-3-quinolyl)-5-phenylpenta-2,4-dien-1-one
;
_journal_coeditor_code           FJ2295
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1321
_journal_paper_doi               10.1107/S1600536810016429
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H20 Cl N O'
_chemical_formula_moiety         'C27 H20 Cl N O'
_chemical_formula_sum            'C27 H20 Cl N O'
_chemical_formula_weight         409.89
_chemical_name_systematic
;
(2E,4E)-1-(6-Chloro-2-methyl-4-phenyl-3-quinolyl)-
5-phenylpenta-2,4-dien-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.2464(3)
_cell_length_b                   22.5672(11)
_cell_length_c                   15.2748(7)
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      2.68
_cell_volume                     2146.20(18)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22989
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.325
_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     351
_refine_ls_number_reflns         6191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0403
_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)+(0.0584P)²+0.7188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                4889
_reflns_number_total             6191
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2295.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      'P 21/c'
_cod_database_code               2226109
_cod_database_fobs_code          2226109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.98899(7) 0.715737(13) 0.90927(2) 0.02946(10) Uani d . 1 . .
O O1 1.25735(15) 0.37767(4) 0.78500(6) 0.0222(2) Uani d . 1 . .
N N1 0.74535(17) 0.46489(5) 0.93300(6) 0.0166(2) Uani d . 1 . .
C C1 0.8209(2) 0.42457(5) 0.88123(7) 0.0157(2) Uani d . 1 . .
C C2 0.8083(2) 0.52252(5) 0.92445(7) 0.0150(2) Uani d . 1 . .
C C3 0.7221(2) 0.56504(6) 0.98060(8) 0.0184(2) Uani d . 1 . .
C C4 0.7763(2) 0.62357(6) 0.97496(8) 0.0201(2) Uani d . 1 . .
C C5 0.9190(2) 0.64118(5) 0.91295(8) 0.0198(3) Uani d . 1 . .
C C6 1.0057(2) 0.60204(5) 0.85712(7) 0.0179(2) Uani d . 1 . .
C C7 0.9518(2) 0.54095(5) 0.86241(7) 0.0148(2) Uani d . 1 . .
C C8 1.03265(19) 0.49667(5) 0.80677(7) 0.0141(2) Uani d . 1 . .
C C9 0.9673(2) 0.43886(5) 0.81688(7) 0.0146(2) Uani d . 1 . .
C C10 1.0682(2) 0.39015(5) 0.76648(7) 0.0165(2) Uani d . 1 . .
C C11 0.9424(2) 0.35894(5) 0.69584(8) 0.0196(2) Uani d . 1 . .
C C12 0.7385(2) 0.37191(5) 0.66730(8) 0.0186(2) Uani d . 1 . .
C C13 0.6247(2) 0.34261(6) 0.59338(8) 0.0199(2) Uani d . 1 . .
C C14 0.4235(2) 0.35703(5) 0.56358(8) 0.0183(2) Uani d . 1 . .
C C15 0.2997(2) 0.33203(5) 0.48666(7) 0.0177(2) Uani d . 1 . .
C C16 0.3789(2) 0.28695(6) 0.43480(8) 0.0222(3) Uani d . 1 . .
C C17 0.2553(3) 0.26556(6) 0.36195(9) 0.0266(3) Uani d . 1 . .
C C18 0.0520(3) 0.28854(6) 0.33945(9) 0.0271(3) Uani d . 1 . .
C C19 -0.0284(2) 0.33317(6) 0.38964(9) 0.0258(3) Uani d . 1 . .
C C20 0.0949(2) 0.35471(6) 0.46291(8) 0.0216(3) Uani d . 1 . .
C C21 1.1795(2) 0.51281(5) 0.73818(7) 0.0150(2) Uani d . 1 . .
C C22 1.3818(2) 0.53707(6) 0.76042(8) 0.0202(2) Uani d . 1 . .
C C23 1.5169(2) 0.55152(6) 0.69544(9) 0.0224(3) Uani d . 1 . .
C C24 1.4518(2) 0.54137(6) 0.60747(8) 0.0218(3) Uani d . 1 . .
C C25 1.2500(2) 0.51754(6) 0.58481(8) 0.0198(2) Uani d . 1 . .
C C26 1.1141(2) 0.50339(5) 0.64940(7) 0.0169(2) Uani d . 1 . .
C C27 0.7482(2) 0.36175(6) 0.89417(8) 0.0198(2) Uani d . 1 . .
H H3A 0.623(3) 0.5505(7) 1.0210(10) 0.022(4) Uiso d . 1 . .
H H4A 0.715(3) 0.6527(8) 1.0137(11) 0.028(4) Uiso d . 1 . .
H H6A 1.105(3) 0.6164(7) 0.8149(11) 0.024(4) Uiso d . 1 . .
H H11A 1.022(3) 0.3273(7) 0.6669(11) 0.027(4) Uiso d . 1 . .
H H12A 0.658(3) 0.4025(7) 0.6958(11) 0.023(4) Uiso d . 1 . .
H H13A 0.705(3) 0.3126(8) 0.5649(11) 0.029(4) Uiso d . 1 . .
H H14A 0.352(2) 0.3879(7) 0.5961(10) 0.018(4) Uiso d . 1 . .
H H16A 0.527(3) 0.2710(8) 0.4492(12) 0.031(4) Uiso d . 1 . .
H H17A 0.316(3) 0.2329(8) 0.3271(12) 0.033(5) Uiso d . 1 . .
H H18A -0.032(3) 0.2749(8) 0.2885(12) 0.036(5) Uiso d . 1 . .
H H19A -0.179(3) 0.3514(8) 0.3763(12) 0.036(5) Uiso d . 1 . .
H H20A 0.035(3) 0.3861(7) 0.4993(10) 0.020(4) Uiso d . 1 . .
H H22A 1.423(3) 0.5431(8) 0.8233(11) 0.028(4) Uiso d . 1 . .
H H23A 1.660(3) 0.5687(8) 0.7123(11) 0.027(4) Uiso d . 1 . .
H H24A 1.547(3) 0.5514(7) 0.5628(11) 0.026(4) Uiso d . 1 . .
H H25A 1.202(3) 0.5110(7) 0.5228(11) 0.024(4) Uiso d . 1 . .
H H26A 0.975(3) 0.4861(8) 0.6324(11) 0.027(4) Uiso d . 1 . .
H H27A 0.695(3) 0.3575(8) 0.9527(12) 0.031(4) Uiso d . 1 . .
H H27B 0.860(3) 0.3318(8) 0.8870(11) 0.029(4) Uiso d . 1 . .
H H27C 0.629(3) 0.3524(8) 0.8503(12) 0.034(5) 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'
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
C1 N1 C2 . . 118.65(10) ?
N1 C1 C9 . . 122.41(11) ?
N1 C1 C27 . . 116.40(11) ?
C9 C1 C27 . . 121.18(11) ?
N1 C2 C7 . . 123.01(11) ?
N1 C2 C3 . . 117.28(11) ?
C7 C2 C3 . . 119.71(11) ?
C4 C3 C2 . . 120.41(12) ?
C4 C3 H3A . . 122.8(10) ?
C2 C3 H3A . . 116.8(10) ?
C3 C4 C5 . . 119.18(11) ?
C3 C4 H4A . . 120.0(10) ?
C5 C4 H4A . . 120.8(10) ?
C6 C5 C4 . . 122.68(12) ?
C6 C5 Cl1 . . 119.38(10) ?
C4 C5 Cl1 . . 117.93(9) ?
C5 C6 C7 . . 118.85(12) ?
C5 C6 H6A . . 119.9(10) ?
C7 C6 H6A . . 121.3(10) ?
C2 C7 C6 . . 119.16(11) ?
C2 C7 C8 . . 117.69(10) ?
C6 C7 C8 . . 123.15(11) ?
C9 C8 C7 . . 118.19(11) ?
C9 C8 C21 . . 120.91(10) ?
C7 C8 C21 . . 120.88(10) ?
C8 C9 C1 . . 120.05(10) ?
C8 C9 C10 . . 119.50(11) ?
C1 C9 C10 . . 120.15(10) ?
O1 C10 C11 . . 120.69(11) ?
O1 C10 C9 . . 118.97(10) ?
C11 C10 C9 . . 120.34(11) ?
C12 C11 C10 . . 124.93(12) ?
C12 C11 H11A . . 120.4(10) ?
C10 C11 H11A . . 114.6(10) ?
C11 C12 C13 . . 123.17(12) ?
C11 C12 H12A . . 121.2(10) ?
C13 C12 H12A . . 115.7(10) ?
C14 C13 C12 . . 122.85(12) ?
C14 C13 H13A . . 121.6(10) ?
C12 C13 H13A . . 115.5(10) ?
C13 C14 C15 . . 126.69(12) ?
C13 C14 H14A . . 116.9(9) ?
C15 C14 H14A . . 116.4(9) ?
C20 C15 C16 . . 118.41(11) ?
C20 C15 C14 . . 118.64(11) ?
C16 C15 C14 . . 122.94(12) ?
C17 C16 C15 . . 120.35(13) ?
C17 C16 H16A . . 119.7(10) ?
C15 C16 H16A . . 119.9(10) ?
C16 C17 C18 . . 120.45(13) ?
C16 C17 H17A . . 118.2(11) ?
C18 C17 H17A . . 121.3(10) ?
C19 C18 C17 . . 119.97(12) ?
C19 C18 H18A . . 119.1(11) ?
C17 C18 H18A . . 120.8(11) ?
C18 C19 C20 . . 119.79(14) ?
C18 C19 H19A . . 123.1(10) ?
C20 C19 H19A . . 117.1(10) ?
C19 C20 C15 . . 121.03(13) ?
C19 C20 H20A . . 119.4(9) ?
C15 C20 H20A . . 119.6(9) ?
C22 C21 C26 . . 118.92(11) ?
C22 C21 C8 . . 121.41(10) ?
C26 C21 C8 . . 119.66(11) ?
C23 C22 C21 . . 120.53(11) ?
C23 C22 H22A . . 122.6(11) ?
C21 C22 H22A . . 116.8(11) ?
C24 C23 C22 . . 120.21(13) ?
C24 C23 H23A . . 120.3(10) ?
C22 C23 H23A . . 119.5(10) ?
C25 C24 C23 . . 119.56(12) ?
C25 C24 H24A . . 120.7(10) ?
C23 C24 H24A . . 119.7(10) ?
C24 C25 C26 . . 120.43(11) ?
C24 C25 H25A . . 119.9(10) ?
C26 C25 H25A . . 119.7(10) ?
C25 C26 C21 . . 120.35(12) ?
C25 C26 H26A . . 119.2(10) ?
C21 C26 H26A . . 120.4(10) ?
C1 C27 H27A . . 109.8(10) ?
C1 C27 H27B . . 114.0(10) ?
H27A C27 H27B . . 109.3(14) ?
C1 C27 H27C . . 109.3(11) ?
H27A C27 H27C . . 107.8(15) ?
H27B C27 H27C . . 106.4(15) ?
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 C5 . 1.7405(13) ?
O1 C10 . 1.2253(16) ?
N1 C1 . 1.3175(15) ?
N1 C2 . 1.3681(15) ?
C1 C9 . 1.4322(17) ?
C1 C27 . 1.5066(17) ?
C2 C7 . 1.4180(17) ?
C2 C3 . 1.4217(16) ?
C3 C4 . 1.3680(18) ?
C3 H3A . 0.967(17) ?
C4 C5 . 1.4093(19) ?
C4 H4A . 0.981(17) ?
C5 C6 . 1.3693(17) ?
C6 C7 . 1.4230(16) ?
C6 H6A . 0.986(17) ?
C7 C8 . 1.4302(16) ?
C8 C9 . 1.3794(16) ?
C8 C21 . 1.4921(16) ?
C9 C10 . 1.5088(16) ?
C10 C11 . 1.4635(17) ?
C11 C12 . 1.3445(19) ?
C11 H11A . 0.994(17) ?
C12 C13 . 1.4451(16) ?
C12 H12A . 0.976(17) ?
C13 C14 . 1.3417(19) ?
C13 H13A . 0.967(18) ?
C14 C15 . 1.4666(16) ?
C14 H14A . 0.984(16) ?
C15 C20 . 1.3981(19) ?
C15 C16 . 1.4037(18) ?
C16 C17 . 1.3890(18) ?
C16 H16A . 1.001(18) ?
C17 C18 . 1.389(2) ?
C17 H17A . 1.000(19) ?
C18 C19 . 1.384(2) ?
C18 H18A . 0.955(19) ?
C19 C20 . 1.3940(18) ?
C19 H19A . 1.033(19) ?
C20 H20A . 0.993(16) ?
C21 C22 . 1.3938(18) ?
C21 C26 . 1.4007(15) ?
C22 C23 . 1.3926(18) ?
C22 H22A . 0.983(17) ?
C23 C24 . 1.3911(18) ?
C23 H23A . 0.987(18) ?
C24 C25 . 1.389(2) ?
C24 H24A . 0.965(18) ?
C25 C26 . 1.3897(17) ?
C25 H25A . 0.981(16) ?
C26 H26A . 0.967(18) ?
C27 H27A . 0.984(19) ?
C27 H27B . 0.985(18) ?
C27 H27C . 0.982(19) ?
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
C3 H3A N1 3_667 0.966(17) 2.484(19) 3.3681(16) 152.1(14) yes
C11 H11A Cl1 2_746 0.994(17) 2.772(16) 3.6491(12) 147.4(14) yes
C17 H17A O1 4_465 1.000(19) 2.596(19) 3.4398(17) 142.1(14) yes
C27 H27C O1 1_455 0.984(18) 2.517(19) 3.3892(16) 147.6(14) 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
C2 N1 C1 C9 . . . . 0.42(17) ?
C2 N1 C1 C27 . . . . 179.34(10) ?
C1 N1 C2 C7 . . . . -0.12(17) ?
C1 N1 C2 C3 . . . . 179.31(11) ?
N1 C2 C3 C4 . . . . -179.28(11) ?
C7 C2 C3 C4 . . . . 0.17(18) ?
C2 C3 C4 C5 . . . . -0.14(19) ?
C3 C4 C5 C6 . . . . 0.4(2) ?
C3 C4 C5 Cl1 . . . . -178.59(10) ?
C4 C5 C6 C7 . . . . -0.74(19) ?
Cl1 C5 C6 C7 . . . . 178.29(9) ?
N1 C2 C7 C6 . . . . 178.96(11) ?
C3 C2 C7 C6 . . . . -0.46(17) ?
N1 C2 C7 C8 . . . . 0.03(17) ?
C3 C2 C7 C8 . . . . -179.39(11) ?
C5 C6 C7 C2 . . . . 0.73(18) ?
C5 C6 C7 C8 . . . . 179.60(11) ?
C2 C7 C8 C9 . . . . -0.23(16) ?
C6 C7 C8 C9 . . . . -179.12(11) ?
C2 C7 C8 C21 . . . . 178.30(10) ?
C6 C7 C8 C21 . . . . -0.59(17) ?
C7 C8 C9 C1 . . . . 0.52(16) ?
C21 C8 C9 C1 . . . . -178.01(10) ?
C7 C8 C9 C10 . . . . -173.22(10) ?
C21 C8 C9 C10 . . . . 8.26(16) ?
N1 C1 C9 C8 . . . . -0.64(17) ?
C27 C1 C9 C8 . . . . -179.51(11) ?
N1 C1 C9 C10 . . . . 173.05(11) ?
C27 C1 C9 C10 . . . . -5.82(16) ?
C8 C9 C10 O1 . . . . 68.11(15) ?
C1 C9 C10 O1 . . . . -105.62(14) ?
C8 C9 C10 C11 . . . . -111.08(13) ?
C1 C9 C10 C11 . . . . 75.19(14) ?
O1 C10 C11 C12 . . . . -175.74(12) ?
C9 C10 C11 C12 . . . . 3.44(19) ?
C10 C11 C12 C13 . . . . 175.68(12) ?
C11 C12 C13 C14 . . . . -177.89(13) ?
C12 C13 C14 C15 . . . . 176.62(12) ?
C13 C14 C15 C20 . . . . -176.86(13) ?
C13 C14 C15 C16 . . . . 2.0(2) ?
C20 C15 C16 C17 . . . . -0.23(19) ?
C14 C15 C16 C17 . . . . -179.12(12) ?
C15 C16 C17 C18 . . . . 0.1(2) ?
C16 C17 C18 C19 . . . . 0.2(2) ?
C17 C18 C19 C20 . . . . -0.3(2) ?
C18 C19 C20 C15 . . . . 0.1(2) ?
C16 C15 C20 C19 . . . . 0.11(19) ?
C14 C15 C20 C19 . . . . 179.05(12) ?
C9 C8 C21 C22 . . . . -118.31(13) ?
C7 C8 C21 C22 . . . . 63.20(16) ?
C9 C8 C21 C26 . . . . 61.54(15) ?
C7 C8 C21 C26 . . . . -116.95(13) ?
C26 C21 C22 C23 . . . . -0.23(18) ?
C8 C21 C22 C23 . . . . 179.63(12) ?
C21 C22 C23 C24 . . . . -0.5(2) ?
C22 C23 C24 C25 . . . . 0.9(2) ?
C23 C24 C25 C26 . . . . -0.54(19) ?
C24 C25 C26 C21 . . . . -0.24(19) ?
C22 C21 C26 C25 . . . . 0.62(18) ?
C8 C21 C26 C25 . . . . -179.24(11) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 22842488
