#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/66/2226663.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_2226663
loop_
_publ_author_name
'Yu, Chuan-ming'
'Wang, Zong-cheng'
'Zhou, Huan'
'Ji, Ming-hua'
'Zhao, Jin-hao'
_publ_section_title
;
 3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl benzoate
;
_journal_coeditor_code           SI2265
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1624
_journal_paper_doi               10.1107/S1600536810021343
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H24 O4'
_chemical_formula_moiety         'C24 H24 O4'
_chemical_formula_sum            'C24 H24 O4'
_chemical_formula_weight         376.43
_chemical_name_systematic
;
3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl benzoate
;
_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                 106.2400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4799(5)
_cell_length_b                   15.9912(9)
_cell_length_c                   15.9520(8)
_cell_measurement_reflns_used    10851
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2076.8(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19157
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9745
_exptl_absorpt_correction_T_min  0.9552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.250
_refine_ls_extinction_coef       0.035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0597P)²+0.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                2622
_reflns_number_total             4647
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226663
_cod_database_fobs_code          2226663
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
O O3 0.59902(17) 0.68318(9) 0.43446(9) 0.0620(4) Uani d . 1 . .
O O4 0.8496(2) 0.73853(11) 0.45217(12) 0.0889(6) Uani d . 1 . .
O O1 0.3476(2) 0.84301(10) 0.30647(12) 0.0840(5) Uani d . 1 . .
O O2 0.3938(3) 0.83890(14) 0.17466(12) 0.1114(8) Uani d . 1 . .
C C14 0.8250(2) 0.61060(12) 0.52516(12) 0.0512(5) Uani d . 1 . .
C C3 0.6519(3) 0.70257(13) 0.24733(13) 0.0598(5) Uani d . 1 . .
C C19 0.7173(3) 0.54964(13) 0.53702(14) 0.0639(6) Uani d . 1 . .
H H19 0.6052 0.5551 0.5106 0.077 Uiso calc R 1 . .
C C15 0.9908(3) 0.60287(13) 0.56565(13) 0.0579(5) Uani d . 1 . .
H H15 1.0632 0.6440 0.5583 0.070 Uiso calc R 1 . .
C C13 0.7675(3) 0.68381(13) 0.46840(13) 0.0566(5) Uani d . 1 . .
C C12 0.5273(3) 0.73987(13) 0.37080(13) 0.0577(5) Uani d . 1 . .
C C8 0.6291(3) 0.61735(14) 0.22738(13) 0.0605(5) Uani d . 1 . .
C C7 0.7338(3) 0.57817(15) 0.18622(14) 0.0668(6) Uani d . 1 . .
H H7 0.7190 0.5216 0.1728 0.080 Uiso calc R 1 . .
C C2 0.5435(3) 0.74710(13) 0.29100(14) 0.0624(6) Uani d . 1 . .
C C17 0.9423(3) 0.47286(15) 0.62716(15) 0.0714(6) Uani d . 1 . .
H H17 0.9821 0.4257 0.6606 0.086 Uiso calc R 1 . .
C C5 0.8798(3) 0.70432(17) 0.18587(15) 0.0743(7) Uani d . 1 . .
H H5 0.9642 0.7334 0.1720 0.089 Uiso calc R 1 . .
C C18 0.7768(3) 0.48087(15) 0.58814(16) 0.0734(7) Uani d . 1 . .
H H18 0.7048 0.4398 0.5962 0.088 Uiso calc R 1 . .
C C16 1.0493(3) 0.53393(15) 0.61723(14) 0.0668(6) Uani d . 1 . .
H H16 1.1609 0.5289 0.6451 0.080 Uiso calc R 1 . .
C C20 0.4067(3) 0.79956(14) 0.38972(15) 0.0645(6) Uani d . 1 C .
C C4 0.7791(3) 0.74694(15) 0.22727(14) 0.0678(6) Uani d . 1 . .
C C6 0.8588(3) 0.62051(16) 0.16464(15) 0.0710(6) Uani d . 1 . .
C C1 0.4252(3) 0.81278(16) 0.24846(17) 0.0796(7) Uani d . 1 . .
C C21 0.4808(3) 0.86271(16) 0.46176(17) 0.0774(7) Uani d . 1 C .
H H21A 0.5716 0.8379 0.5058 0.093 Uiso calc R 1 . .
H H21B 0.5206 0.9115 0.4378 0.093 Uiso calc R 1 . .
C C9 0.8105(4) 0.83721(16) 0.25219(18) 0.0909(8) Uani d . 1 . .
H H9A 0.9100 0.8550 0.2402 0.136 Uiso calc R 1 . .
H H9B 0.8210 0.8438 0.3133 0.136 Uiso calc R 1 . .
H H9C 0.7204 0.8705 0.2190 0.136 Uiso calc R 1 . .
C C11 0.4958(3) 0.56714(16) 0.24929(17) 0.0778(7) Uani d . 1 . .
H H11A 0.5270 0.5551 0.3107 0.117 Uiso calc R 1 . .
H H11B 0.4801 0.5157 0.2170 0.117 Uiso calc R 1 . .
H H11C 0.3954 0.5986 0.2342 0.117 Uiso calc R 1 . .
C C24 0.2621(3) 0.76212(15) 0.4166(2) 0.0859(8) Uani d D 1 . .
H H24A 0.1634 0.7648 0.3679 0.103 Uiso calc R 1 A 1
H H24B 0.2842 0.7039 0.4326 0.103 Uiso calc R 1 A 1
C C10 0.9716(4) 0.5763(2) 0.1205(2) 0.1052(10) Uani d . 1 . .
H H10A 0.9949 0.5211 0.1443 0.158 Uiso calc R 1 . .
H H10B 1.0722 0.6072 0.1303 0.158 Uiso calc R 1 . .
H H10C 0.9193 0.5726 0.0589 0.158 Uiso calc R 1 . .
C C22 0.3449(4) 0.8866(2) 0.5007(2) 0.1037(10) Uani d D 1 . .
H H22A 0.2826 0.9332 0.4690 0.124 Uiso calc R 1 B 1
H H22B 0.3895 0.9027 0.5613 0.124 Uiso calc R 1 B 1
C C23A 0.2365(12) 0.8105(4) 0.4935(5) 0.095(3) Uani d PDU 0.426(12) C 1
H H23A 0.1223 0.8266 0.4829 0.115 Uiso calc PR 0.426(12) C 1
H H23B 0.2690 0.7774 0.5465 0.115 Uiso calc PR 0.426(12) C 1
C C23B 0.1941(4) 0.8384(3) 0.4509(5) 0.091(2) Uani d PDU 0.574(12) C 2
H H23C 0.1270 0.8716 0.4033 0.109 Uiso calc PR 0.574(12) C 2
H H23D 0.1283 0.8222 0.4892 0.109 Uiso calc PR 0.574(12) C 2
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'
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
C12 O3 C13 . . 118.83(16) ?
C1 O1 C20 . . 109.94(17) ?
C15 C14 C19 . . 119.88(19) ?
C15 C14 C13 . . 118.49(18) ?
C19 C14 C13 . . 121.62(18) ?
C4 C3 C8 . . 120.4(2) ?
C4 C3 C2 . . 118.9(2) ?
C8 C3 C2 . . 120.7(2) ?
C18 C19 C14 . . 119.7(2) ?
C18 C19 H19 . . 120.1 ?
C14 C19 H19 . . 120.1 ?
C14 C15 C16 . . 120.0(2) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
O4 C13 O3 . . 121.64(19) ?
O4 C13 C14 . . 127.1(2) ?
O3 C13 C14 . . 111.30(17) ?
C2 C12 O3 . . 128.8(2) ?
C2 C12 C20 . . 113.61(18) ?
O3 C12 C20 . . 117.45(18) ?
C7 C8 C3 . . 118.7(2) ?
C7 C8 C11 . . 119.3(2) ?
C3 C8 C11 . . 122.1(2) ?
C6 C7 C8 . . 122.2(2) ?
C6 C7 H7 . . 118.9 ?
C8 C7 H7 . . 118.9 ?
C12 C2 C1 . . 105.3(2) ?
C12 C2 C3 . . 130.94(19) ?
C1 C2 C3 . . 123.8(2) ?
C18 C17 C16 . . 120.4(2) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C6 C5 C4 . . 122.4(2) ?
C6 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
C17 C18 C19 . . 120.1(2) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C17 C16 C15 . . 119.8(2) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
O1 C20 C12 . . 101.61(17) ?
O1 C20 C24 . . 110.1(2) ?
C12 C20 C24 . . 117.10(19) ?
O1 C20 C21 . . 109.55(19) ?
C12 C20 C21 . . 114.51(19) ?
C24 C20 C21 . . 103.96(19) ?
C5 C4 C3 . . 118.2(2) ?
C5 C4 C9 . . 120.6(2) ?
C3 C4 C9 . . 121.1(2) ?
C7 C6 C5 . . 118.0(2) ?
C7 C6 C10 . . 121.1(3) ?
C5 C6 C10 . . 120.8(2) ?
O2 C1 O1 . . 121.5(2) ?
O2 C1 C2 . . 129.0(3) ?
O1 C1 C2 . . 109.5(2) ?
C22 C21 C20 . . 106.1(2) ?
C22 C21 H21A . . 110.5 ?
C20 C21 H21A . . 110.5 ?
C22 C21 H21B . . 110.5 ?
C20 C21 H21B . . 110.5 ?
H21A C21 H21B . . 108.7 ?
C4 C9 H9A . . 109.5 ?
C4 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C4 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C23B C24 C20 . . 101.7(3) ?
C23A C24 C20 . . 109.5(2) ?
C23B C24 H24A . . 85.6 ?
C23A C24 H24A . . 109.8 ?
C20 C24 H24A . . 109.8 ?
C23B C24 H24B . . 138.0 ?
C23A C24 H24B . . 109.8 ?
C20 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C6 C10 H10A . . 109.5 ?
C6 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C6 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C21 C22 C23A . . 106.5(3) ?
C21 C22 C23B . . 106.7(3) ?
C21 C22 H22A . . 110.4 ?
C23A C22 H22A . . 110.4 ?
C23B C22 H22A . . 82.0 ?
C21 C22 H22B . . 110.4 ?
C23A C22 H22B . . 110.4 ?
C23B C22 H22B . . 134.0 ?
H22A C22 H22B . . 108.6 ?
C22 C23A C24 . . 104.5(2) ?
C22 C23A H23A . . 110.8 ?
C24 C23A H23A . . 110.8 ?
C22 C23A H23B . . 110.8 ?
C24 C23A H23B . . 110.9 ?
H23A C23A H23B . . 108.9 ?
C22 C23B C24 . . 104.4(2) ?
C22 C23B H23C . . 110.9 ?
C24 C23B H23C . . 110.9 ?
C22 C23B H23D . . 110.9 ?
C24 C23B H23D . . 110.9 ?
H23C C23B H23D . . 108.9 ?
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
O3 C12 . 1.370(2) ?
O3 C13 . 1.379(2) ?
O4 C13 . 1.191(2) ?
O1 C1 . 1.365(3) ?
O1 C20 . 1.458(3) ?
O2 C1 . 1.207(3) ?
C14 C15 . 1.379(3) ?
C14 C19 . 1.385(3) ?
C14 C13 . 1.477(3) ?
C3 C4 . 1.401(3) ?
C3 C8 . 1.400(3) ?
C3 C2 . 1.482(3) ?
C19 C18 . 1.378(3) ?
C19 H19 . 0.9300 ?
C15 C16 . 1.382(3) ?
C15 H15 . 0.9300 ?
C12 C2 . 1.323(3) ?
C12 C20 . 1.490(3) ?
C8 C7 . 1.392(3) ?
C8 C11 . 1.505(3) ?
C7 C6 . 1.380(3) ?
C7 H7 . 0.9300 ?
C2 C1 . 1.480(3) ?
C17 C18 . 1.372(3) ?
C17 C16 . 1.372(3) ?
C17 H17 . 0.9300 ?
C5 C6 . 1.382(4) ?
C5 C4 . 1.395(3) ?
C5 H5 . 0.9300 ?
C18 H18 . 0.9300 ?
C16 H16 . 0.9300 ?
C20 C24 . 1.530(3) ?
C20 C21 . 1.527(3) ?
C4 C9 . 1.501(3) ?
C6 C10 . 1.512(4) ?
C21 C22 . 1.503(4) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C24 C23B . 1.5151(19) ?
C24 C23A . 1.517(2) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C22 C23A . 1.510(2) ?
C22 C23B . 1.514(2) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23A H23A . 0.9700 ?
C23A H23B . 0.9700 ?
C23B H23C . 0.9700 ?
C23B H23D . 0.9700 ?
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
C15 C14 C19 C18 . . . . -1.1(3) ?
C13 C14 C19 C18 . . . . 177.7(2) ?
C19 C14 C15 C16 . . . . 0.7(3) ?
C13 C14 C15 C16 . . . . -178.18(19) ?
C12 O3 C13 O4 . . . . 9.7(3) ?
C12 O3 C13 C14 . . . . -170.80(17) ?
C15 C14 C13 O4 . . . . 0.7(3) ?
C19 C14 C13 O4 . . . . -178.1(2) ?
C15 C14 C13 O3 . . . . -178.75(18) ?
C19 C14 C13 O3 . . . . 2.4(3) ?
C13 O3 C12 C2 . . . . 63.9(3) ?
C13 O3 C12 C20 . . . . -119.9(2) ?
C4 C3 C8 C7 . . . . -0.9(3) ?
C2 C3 C8 C7 . . . . 179.92(19) ?
C4 C3 C8 C11 . . . . 178.9(2) ?
C2 C3 C8 C11 . . . . -0.3(3) ?
C3 C8 C7 C6 . . . . 0.1(3) ?
C11 C8 C7 C6 . . . . -179.8(2) ?
O3 C12 C2 C1 . . . . 174.2(2) ?
C20 C12 C2 C1 . . . . -2.1(3) ?
O3 C12 C2 C3 . . . . -5.8(4) ?
C20 C12 C2 C3 . . . . 177.9(2) ?
C4 C3 C2 C12 . . . . -111.4(3) ?
C8 C3 C2 C12 . . . . 67.8(3) ?
C4 C3 C2 C1 . . . . 68.6(3) ?
C8 C3 C2 C1 . . . . -112.2(3) ?
C16 C17 C18 C19 . . . . 1.4(4) ?
C14 C19 C18 C17 . . . . 0.0(4) ?
C18 C17 C16 C15 . . . . -1.8(4) ?
C14 C15 C16 C17 . . . . 0.8(3) ?
C1 O1 C20 C12 . . . . -0.5(2) ?
C1 O1 C20 C24 . . . . -125.3(2) ?
C1 O1 C20 C21 . . . . 121.0(2) ?
C2 C12 C20 O1 . . . . 1.7(2) ?
O3 C12 C20 O1 . . . . -175.02(17) ?
C2 C12 C20 C24 . . . . 121.7(2) ?
O3 C12 C20 C24 . . . . -55.1(3) ?
C2 C12 C20 C21 . . . . -116.3(2) ?
O3 C12 C20 C21 . . . . 67.0(3) ?
C6 C5 C4 C3 . . . . -0.3(3) ?
C6 C5 C4 C9 . . . . 177.6(2) ?
C8 C3 C4 C5 . . . . 1.0(3) ?
C2 C3 C4 C5 . . . . -179.77(19) ?
C8 C3 C4 C9 . . . . -176.9(2) ?
C2 C3 C4 C9 . . . . 2.3(3) ?
C8 C7 C6 C5 . . . . 0.6(3) ?
C8 C7 C6 C10 . . . . 179.6(2) ?
C4 C5 C6 C7 . . . . -0.5(4) ?
C4 C5 C6 C10 . . . . -179.4(2) ?
C20 O1 C1 O2 . . . . 179.0(3) ?
C20 O1 C1 C2 . . . . -0.7(3) ?
C12 C2 C1 O2 . . . . -177.9(3) ?
C3 C2 C1 O2 . . . . 2.1(5) ?
C12 C2 C1 O1 . . . . 1.7(3) ?
C3 C2 C1 O1 . . . . -178.3(2) ?
O1 C20 C21 C22 . . . . 93.4(3) ?
C12 C20 C21 C22 . . . . -153.2(2) ?
C24 C20 C21 C22 . . . . -24.2(3) ?
O1 C20 C24 C23B . . . . -77.9(3) ?
C12 C20 C24 C23B . . . . 166.7(3) ?
C21 C20 C24 C23B . . . . 39.3(3) ?
O1 C20 C24 C23A . . . . -109.0(5) ?
C12 C20 C24 C23A . . . . 135.6(5) ?
C21 C20 C24 C23A . . . . 8.2(5) ?
C20 C21 C22 C23A . . . . 31.8(5) ?
C20 C21 C22 C23B . . . . -0.5(4) ?
C21 C22 C23A C24 . . . . -25.9(8) ?
C23B C22 C23A C24 . . . . 69.0(3) ?
C23B C24 C23A C22 . . . . -69.3(3) ?
C20 C24 C23A C22 . . . . 10.7(8) ?
C21 C22 C23B C24 . . . . 25.4(6) ?
C23A C22 C23B C24 . . . . -69.1(3) ?
C23A C24 C23B C22 . . . . 68.8(3) ?
C20 C24 C23B C22 . . . . -39.8(5) ?
loop_
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1 PubChem 91379062
