#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/58/2225881.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_2225881
loop_
_publ_author_name
'Caracelli, Ignez'
'Zukerman-Schpector, Julio'
'Singh, Fateh V.'
'Stefani, Hélio A.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 3-(1-Hydroxy-2-phenylprop-2-en-1-yl)phenol
;
_journal_coeditor_code           HG2665
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1033
_journal_paper_doi               10.1107/S1600536810012018
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 O2'
_chemical_formula_moiety         'C15 H14 O2'
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.28
_chemical_name_systematic
;
3-(1-Hydroxy-2-phenylprop-2-en-1-yl)phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.1301(2)
_cell_length_b                   10.2026(2)
_cell_length_c                   24.8379(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2313.67(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
MarvinSketch (Chemaxon, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31791
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.000
_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)+(0.0381P)²+0.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2150
_reflns_number_total             2368
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2665.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ac 2ab  '
_cod_database_code               2225881
_cod_database_fobs_code          2225881
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O O1 1.06075(18) 0.29142(16) 0.21652(7) 0.0217(4) Uani d . 1 . .
H H1O 0.9766 0.2581 0.2163 0.033 Uiso calc R 1 . .
O O2 0.70773(18) 0.69539(17) 0.21929(6) 0.0203(4) Uani d . 1 . .
H H2O 0.7719 0.7160 0.2420 0.031 Uiso calc R 1 . .
C C1 1.0535(3) 0.4174(2) 0.19749(8) 0.0177(5) Uani d . 1 . .
C C2 0.9221(3) 0.4834(3) 0.19232(9) 0.0177(5) Uani d . 1 . .
H H2 0.8332 0.4418 0.2023 0.021 Uiso calc R 1 . .
C C3 0.9201(3) 0.6112(2) 0.17244(9) 0.0169(5) Uani d . 1 . .
C C4 1.0502(3) 0.6719(3) 0.15824(9) 0.0189(5) Uani d . 1 . .
H H4 1.0492 0.7590 0.1447 0.023 Uiso calc R 1 . .
C C5 1.1816(3) 0.6054(2) 0.16377(9) 0.0194(5) Uani d . 1 . .
H H5 1.2708 0.6474 0.1541 0.023 Uiso calc R 1 . .
C C6 1.1841(3) 0.4781(3) 0.18328(9) 0.0194(5) Uani d . 1 . .
H H6 1.2744 0.4327 0.1869 0.023 Uiso calc R 1 . .
C C7 0.7742(2) 0.6817(2) 0.16736(9) 0.0176(5) Uani d . 1 . .
H H7 0.7917 0.7710 0.1520 0.021 Uiso calc R 1 . .
C C8 0.6701(3) 0.6085(2) 0.13080(9) 0.0177(5) Uani d . 1 . .
C C9 0.5564(3) 0.5408(2) 0.14915(10) 0.0204(5) Uani d . 1 . .
H H9A 0.4929 0.4973 0.1247 0.025 Uiso calc R 1 . .
H H9B 0.5384 0.5359 0.1868 0.025 Uiso calc R 1 . .
C C10 0.7000(3) 0.6172(2) 0.07155(9) 0.0182(5) Uani d . 1 . .
C C11 0.6005(3) 0.6817(3) 0.03877(10) 0.0260(6) Uani d . 1 . .
H H11 0.5163 0.7213 0.0543 0.031 Uiso calc R 1 . .
C C12 0.6225(3) 0.6892(3) -0.01631(10) 0.0288(6) Uani d . 1 . .
H H12 0.5540 0.7345 -0.0383 0.035 Uiso calc R 1 . .
C C13 0.7432(3) 0.6313(3) -0.03926(10) 0.0270(6) Uani d . 1 . .
H H13 0.7582 0.6362 -0.0771 0.032 Uiso calc R 1 . .
C C14 0.8429(3) 0.5659(3) -0.00699(10) 0.0286(6) Uani d . 1 . .
H H14 0.9257 0.5247 -0.0228 0.034 Uiso calc R 1 . .
C C15 0.8223(3) 0.5602(3) 0.04816(10) 0.0242(6) Uani d . 1 . .
H H15 0.8925 0.5171 0.0701 0.029 Uiso calc R 1 . .
O O3 0.43410(18) -0.19891(17) 0.22734(7) 0.0221(4) Uani d . 1 . .
H H3O 0.5183 -0.2321 0.2274 0.033 Uiso calc R 1 . .
O O4 0.78763(17) 0.18479(17) 0.20933(6) 0.0200(4) Uani d . 1 . .
H H4O 0.7310 0.2091 0.2341 0.030 Uiso calc R 1 . .
C C16 0.4372(3) -0.0816(2) 0.20043(9) 0.0171(5) Uani d . 1 . .
C C17 0.5664(3) -0.0131(2) 0.19299(9) 0.0186(5) Uani d . 1 . .
H H17 0.6560 -0.0481 0.2061 0.022 Uiso calc R 1 . .
C C18 0.5656(3) 0.1067(2) 0.16646(9) 0.0168(5) Uani d . 1 . .
C C19 0.4346(3) 0.1569(2) 0.14687(9) 0.0205(5) Uani d . 1 . .
H H19 0.4335 0.2381 0.1282 0.025 Uiso calc R 1 . .
C C20 0.3058(3) 0.0881(2) 0.15472(9) 0.0208(5) Uani d . 1 . .
H H20 0.2162 0.1228 0.1415 0.025 Uiso calc R 1 . .
C C21 0.3063(3) -0.0308(3) 0.18165(9) 0.0188(5) Uani d . 1 . .
H H21 0.2173 -0.0772 0.1872 0.023 Uiso calc R 1 . .
C C22 0.7091(3) 0.1805(2) 0.15946(9) 0.0180(5) Uani d . 1 . .
H H22 0.6873 0.2722 0.1476 0.022 Uiso calc R 1 . .
C C23 0.8034(3) 0.1145(2) 0.11719(9) 0.0181(5) Uani d . 1 . .
C C24 0.9210(3) 0.0451(3) 0.13067(10) 0.0237(6) Uani d . 1 . .
H H24A 0.9762 0.0015 0.1036 0.028 Uiso calc R 1 . .
H H24B 0.9499 0.0391 0.1673 0.028 Uiso calc R 1 . .
C C25 0.7532(3) 0.1273(2) 0.06044(9) 0.0198(5) Uani d . 1 . .
C C26 0.6886(3) 0.2420(3) 0.04143(10) 0.0291(6) Uani d . 1 . .
H H26 0.6748 0.3136 0.0653 0.035 Uiso calc R 1 . .
C C27 0.6439(3) 0.2536(3) -0.01169(11) 0.0367(7) Uani d . 1 . .
H H27 0.5991 0.3323 -0.0239 0.044 Uiso calc R 1 . .
C C28 0.6648(3) 0.1505(3) -0.04687(11) 0.0349(7) Uani d . 1 . .
H H28 0.6359 0.1585 -0.0835 0.042 Uiso calc R 1 . .
C C29 0.7273(3) 0.0368(3) -0.02884(10) 0.0325(7) Uani d . 1 . .
H H29 0.7414 -0.0342 -0.0530 0.039 Uiso calc R 1 . .
C C30 0.7702(3) 0.0245(3) 0.02443(10) 0.0258(6) Uani d . 1 . .
H H30 0.8119 -0.0556 0.0365 0.031 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'
Te Te -0.5308 1.6751 '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 O1 H1O . . 109.5 ?
C7 O2 H2O . . 109.5 ?
O1 C1 C2 . . 122.1(2) ?
O1 C1 C6 . . 117.6(2) ?
C2 C1 C6 . . 120.3(2) ?
C1 C2 C3 . . 120.0(2) ?
C1 C2 H2 . . 120.0 ?
C3 C2 H2 . . 120.0 ?
C4 C3 C2 . . 119.8(2) ?
C4 C3 C7 . . 121.3(2) ?
C2 C3 C7 . . 118.9(2) ?
C3 C4 C5 . . 119.9(2) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.5(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 119.5(2) ?
C5 C6 H6 . . 120.3 ?
C1 C6 H6 . . 120.3 ?
O2 C7 C8 . . 108.83(18) ?
O2 C7 C3 . . 110.03(18) ?
C8 C7 C3 . . 111.52(19) ?
O2 C7 H7 . . 108.8 ?
C8 C7 H7 . . 108.8 ?
C3 C7 H7 . . 108.8 ?
C9 C8 C10 . . 120.7(2) ?
C9 C8 C7 . . 122.8(2) ?
C10 C8 C7 . . 116.5(2) ?
C8 C9 H9A . . 120.0 ?
C8 C9 H9B . . 120.0 ?
H9A C9 H9B . . 120.0 ?
C11 C10 C15 . . 118.7(2) ?
C11 C10 C8 . . 119.1(2) ?
C15 C10 C8 . . 122.2(2) ?
C12 C11 C10 . . 120.8(2) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C13 C12 C11 . . 120.1(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 119.6(2) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C15 C14 C13 . . 120.3(3) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C10 . . 120.4(2) ?
C14 C15 H15 . . 119.8 ?
C10 C15 H15 . . 119.8 ?
C16 O3 H3O . . 109.5 ?
C22 O4 H4O . . 109.5 ?
O3 C16 C21 . . 118.3(2) ?
O3 C16 C17 . . 121.6(2) ?
C21 C16 C17 . . 120.1(2) ?
C16 C17 C18 . . 120.2(2) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.7(2) ?
C19 C18 C22 . . 121.3(2) ?
C17 C18 C22 . . 119.0(2) ?
C20 C19 C18 . . 119.7(2) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.6(2) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C16 C21 C20 . . 119.6(2) ?
C16 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
O4 C22 C23 . . 109.16(19) ?
O4 C22 C18 . . 110.34(18) ?
C23 C22 C18 . . 110.42(19) ?
O4 C22 H22 . . 109.0 ?
C23 C22 H22 . . 109.0 ?
C18 C22 H22 . . 109.0 ?
C24 C23 C25 . . 122.3(2) ?
C24 C23 C22 . . 121.4(2) ?
C25 C23 C22 . . 116.2(2) ?
C23 C24 H24A . . 120.0 ?
C23 C24 H24B . . 120.0 ?
H24A C24 H24B . . 120.0 ?
C30 C25 C26 . . 117.7(2) ?
C30 C25 C23 . . 120.6(2) ?
C26 C25 C23 . . 121.7(2) ?
C27 C26 C25 . . 121.3(3) ?
C27 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
C28 C27 C26 . . 119.8(3) ?
C28 C27 H27 . . 120.1 ?
C26 C27 H27 . . 120.1 ?
C29 C28 C27 . . 119.8(2) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C28 C29 C30 . . 120.5(3) ?
C28 C29 H29 . . 119.7 ?
C30 C29 H29 . . 119.7 ?
C29 C30 C25 . . 121.0(3) ?
C29 C30 H30 . . 119.5 ?
C25 C30 H30 . . 119.5 ?
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
O1 C1 . 1.371(3) ?
O1 H1O . 0.8400 ?
O2 C7 . 1.432(3) ?
O2 H2O . 0.8400 ?
C1 C2 . 1.382(3) ?
C1 C6 . 1.389(4) ?
C2 C3 . 1.394(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.385(3) ?
C3 C7 . 1.520(3) ?
C4 C5 . 1.386(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.512(3) ?
C7 H7 . 1.0000 ?
C8 C9 . 1.327(3) ?
C8 C10 . 1.499(3) ?
C9 H9A . 0.9500 ?
C9 H9B . 0.9500 ?
C10 C11 . 1.386(3) ?
C10 C15 . 1.387(3) ?
C11 C12 . 1.385(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.374(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.384(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.384(3) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
O3 C16 . 1.371(3) ?
O3 H3O . 0.8400 ?
O4 C22 . 1.432(3) ?
O4 H4O . 0.8400 ?
C16 C21 . 1.383(3) ?
C16 C17 . 1.384(3) ?
C17 C18 . 1.389(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.388(3) ?
C18 C22 . 1.521(3) ?
C19 C20 . 1.383(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.386(4) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.516(3) ?
C22 H22 . 1.0000 ?
C23 C24 . 1.329(3) ?
C23 C25 . 1.488(3) ?
C24 H24A . 0.9500 ?
C24 H24B . 0.9500 ?
C25 C30 . 1.388(3) ?
C25 C26 . 1.393(4) ?
C26 C27 . 1.386(4) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.381(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.368(4) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.385(4) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
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
C9 H9b O2 1_555 0.95 2.39 2.726(3) 101
C24 H24b O4 1_555 0.95 2.34 2.708(3) 102
O1 H1O O4 1_555 0.84 1.89 2.727(2) 175
O2 H2O O1 3_755 0.84 2.00 2.823(2) 168
O3 H3O O2 1_545 0.84 1.89 2.728(2) 174
O4 H4O O3 3_655 0.84 2.02 2.825(2) 161
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
O1 C1 C2 C3 . . . . -179.59(19) ?
C6 C1 C2 C3 . . . . 0.4(3) ?
C1 C2 C3 C4 . . . . -0.4(3) ?
C1 C2 C3 C7 . . . . -179.8(2) ?
C2 C3 C4 C5 . . . . 0.1(3) ?
C7 C3 C4 C5 . . . . 179.4(2) ?
C3 C4 C5 C6 . . . . 0.3(3) ?
C4 C5 C6 C1 . . . . -0.2(3) ?
O1 C1 C6 C5 . . . . 179.91(19) ?
C2 C1 C6 C5 . . . . -0.1(3) ?
C4 C3 C7 O2 . . . . -117.5(2) ?
C2 C3 C7 O2 . . . . 61.8(3) ?
C4 C3 C7 C8 . . . . 121.6(2) ?
C2 C3 C7 C8 . . . . -59.0(3) ?
O2 C7 C8 C9 . . . . -15.8(3) ?
C3 C7 C8 C9 . . . . 105.8(3) ?
O2 C7 C8 C10 . . . . 163.3(2) ?
C3 C7 C8 C10 . . . . -75.2(3) ?
C9 C8 C10 C11 . . . . 65.5(3) ?
C7 C8 C10 C11 . . . . -113.6(3) ?
C9 C8 C10 C15 . . . . -113.0(3) ?
C7 C8 C10 C15 . . . . 67.9(3) ?
C15 C10 C11 C12 . . . . 0.1(4) ?
C8 C10 C11 C12 . . . . -178.5(2) ?
C10 C11 C12 C13 . . . . 0.6(4) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
C12 C13 C14 C15 . . . . -0.9(4) ?
C13 C14 C15 C10 . . . . 1.6(4) ?
C11 C10 C15 C14 . . . . -1.2(4) ?
C8 C10 C15 C14 . . . . 177.3(2) ?
O3 C16 C17 C18 . . . . -178.75(19) ?
C21 C16 C17 C18 . . . . -0.2(3) ?
C16 C17 C18 C19 . . . . -0.7(3) ?
C16 C17 C18 C22 . . . . 179.3(2) ?
C17 C18 C19 C20 . . . . 1.1(3) ?
C22 C18 C19 C20 . . . . -179.0(2) ?
C18 C19 C20 C21 . . . . -0.4(4) ?
O3 C16 C21 C20 . . . . 179.43(19) ?
C17 C16 C21 C20 . . . . 0.9(3) ?
C19 C20 C21 C16 . . . . -0.5(3) ?
C19 C18 C22 O4 . . . . 132.6(2) ?
C17 C18 C22 O4 . . . . -47.4(3) ?
C19 C18 C22 C23 . . . . -106.6(2) ?
C17 C18 C22 C23 . . . . 73.3(3) ?
O4 C22 C23 C24 . . . . 15.4(3) ?
C18 C22 C23 C24 . . . . -106.1(3) ?
O4 C22 C23 C25 . . . . -167.12(19) ?
C18 C22 C23 C25 . . . . 71.4(3) ?
C24 C23 C25 C30 . . . . 33.9(4) ?
C22 C23 C25 C30 . . . . -143.6(2) ?
C24 C23 C25 C26 . . . . -145.8(3) ?
C22 C23 C25 C26 . . . . 36.8(3) ?
C30 C25 C26 C27 . . . . -0.6(4) ?
C23 C25 C26 C27 . . . . 179.1(3) ?
C25 C26 C27 C28 . . . . -0.7(4) ?
C26 C27 C28 C29 . . . . 1.1(4) ?
C27 C28 C29 C30 . . . . -0.2(4) ?
C28 C29 C30 C25 . . . . -1.1(4) ?
C26 C25 C30 C29 . . . . 1.4(4) ?
C23 C25 C30 C29 . . . . -178.3(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139078801
