#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558282
loop_
_publ_author_name
'Yang, Ping'
'Zheng, Chao'
'Nie, Yu-Han'
'You, Shuli'
_publ_section_title
;
 Palladium-Catalyzed Dearomative 1,4-Difunctionalization of Naphthalenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02816A
_journal_year                    2020
_chemical_formula_sum            'C23 H21 N O5'
_chemical_formula_weight         391.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-02-07 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.808(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6707(14)
_cell_length_b                   9.3051(9)
_cell_length_c                   13.8903(13)
_cell_measurement_reflns_used    4803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.156
_cell_measurement_theta_min      5.353
_cell_volume                     2051.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17265
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.676
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+0.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2675
_reflns_number_total             4015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02816a2.cif
_cod_data_source_block           d8v19785
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558282
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.76455(9) 0.11592(17) 0.63470(11) 0.0704(5) Uani 1 1 d . . . . .
O2 O 0.79322(12) 0.4932(2) 0.89555(13) 0.1086(7) Uani 1 1 d . . . . .
O3 O 0.90108(10) 0.3449(2) 0.90948(11) 0.0881(6) Uani 1 1 d . . . . .
O4 O 0.92192(11) 0.6370(2) 0.76966(14) 0.0923(6) Uani 1 1 d . . . . .
O5 O 0.96014(10) 0.4370(2) 0.70753(13) 0.0879(5) Uani 1 1 d . . . . .
N1 N 0.65172(11) 0.02858(18) 0.50829(14) 0.0625(5) Uani 1 1 d . . . . .
C1 C 0.57889(13) 0.0844(2) 0.43842(15) 0.0576(5) Uani 1 1 d . . . . .
C2 C 0.51827(16) 0.0128(3) 0.3638(2) 0.0791(7) Uani 1 1 d . . . . .
H2 H 0.5219 -0.0856 0.3543 0.095 Uiso 1 1 calc R U . . .
C3 C 0.45153(16) 0.0931(4) 0.3033(2) 0.0879(8) Uani 1 1 d . . . . .
H3 H 0.4098 0.0477 0.2521 0.106 Uiso 1 1 calc R U . . .
C4 C 0.44623(14) 0.2377(3) 0.31755(17) 0.0820(7) Uani 1 1 d . . . . .
H4 H 0.4006 0.2889 0.2766 0.098 Uiso 1 1 calc R U . . .
C5 C 0.50790(12) 0.3092(3) 0.39224(16) 0.0676(6) Uani 1 1 d . . . . .
H5 H 0.5042 0.4077 0.4013 0.081 Uiso 1 1 calc R U . . .
C6 C 0.57470(11) 0.2315(2) 0.45265(14) 0.0548(5) Uani 1 1 d . . . . .
C7 C 0.65137(11) 0.2785(2) 0.53775(14) 0.0493(5) Uani 1 1 d . . . . .
C8 C 0.69844(13) 0.1338(2) 0.56817(15) 0.0553(5) Uani 1 1 d . . . . .
C9 C 0.67720(18) -0.1213(2) 0.5145(2) 0.0890(8) Uani 1 1 d . . . . .
H9A H 0.6898 -0.1478 0.4539 0.133 Uiso 1 1 calc R U . . .
H9B H 0.6323 -0.1805 0.5218 0.133 Uiso 1 1 calc R U . . .
H9C H 0.7263 -0.1347 0.5718 0.133 Uiso 1 1 calc R U . . .
C10 C 0.62938(12) 0.3330(2) 0.62850(15) 0.0563(5) Uani 1 1 d . . . . .
H10 H 0.5813 0.2970 0.6405 0.068 Uiso 1 1 calc R U . . .
C11 C 0.67435(12) 0.4287(2) 0.69154(15) 0.0563(5) Uani 1 1 d . . . . .
H11 H 0.6577 0.4542 0.7473 0.068 Uiso 1 1 calc R U . . .
C12 C 0.75139(11) 0.4995(2) 0.67853(14) 0.0526(5) Uani 1 1 d . . . . .
H12 H 0.7509 0.6009 0.6973 0.063 Uiso 1 1 calc R U . . .
C13 C 0.75146(11) 0.4919(2) 0.56933(14) 0.0486(5) Uani 1 1 d . . . . .
C14 C 0.79770(13) 0.5912(2) 0.53293(16) 0.0597(5) Uani 1 1 d . . . . .
H14 H 0.8255 0.6652 0.5750 0.072 Uiso 1 1 calc R U . . .
C15 C 0.80323(13) 0.5825(3) 0.43634(17) 0.0672(6) Uani 1 1 d . . . . .
H15 H 0.8345 0.6499 0.4137 0.081 Uiso 1 1 calc R U . . .
C16 C 0.76220(13) 0.4735(3) 0.37331(16) 0.0672(6) Uani 1 1 d . . . . .
H16 H 0.7669 0.4652 0.3086 0.081 Uiso 1 1 calc R U . . .
C17 C 0.71412(12) 0.3769(2) 0.40684(14) 0.0574(5) Uani 1 1 d . . . . .
H17 H 0.6857 0.3045 0.3636 0.069 Uiso 1 1 calc R U . . .
C18 C 0.70700(11) 0.3850(2) 0.50424(13) 0.0474(5) Uani 1 1 d . . . . .
C19 C 0.83303(11) 0.4303(2) 0.74781(14) 0.0542(5) Uani 1 1 d . . . . .
H19 H 0.8373 0.3316 0.7253 0.065 Uiso 1 1 calc R U . . .
C20 C 0.83812(15) 0.4287(3) 0.85843(16) 0.0678(6) Uani 1 1 d . . . . .
C21 C 0.91784(19) 0.3363(5) 1.01830(18) 0.1277(14) Uani 1 1 d . . . . .
H21A H 0.8788 0.2708 1.0333 0.192 Uiso 1 1 calc R U . . .
H21B H 0.9115 0.4298 1.0443 0.192 Uiso 1 1 calc R U . . .
H21C H 0.9743 0.3027 1.0492 0.192 Uiso 1 1 calc R U . . .
C22 C 0.90968(13) 0.5149(3) 0.74332(16) 0.0638(6) Uani 1 1 d . . . . .
C23 C 1.03566(18) 0.5097(4) 0.7001(3) 0.1328(14) Uani 1 1 d . . . . .
H23A H 1.0647 0.4483 0.6662 0.199 Uiso 1 1 calc R U . . .
H23B H 1.0720 0.5314 0.7667 0.199 Uiso 1 1 calc R U . . .
H23C H 1.0199 0.5973 0.6625 0.199 Uiso 1 1 calc R U . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 O3 C21 117.3(2) . . ?
C22 O5 C23 115.8(2) . . ?
C8 N1 C1 111.60(17) . . ?
C8 N1 C9 123.4(2) . . ?
C1 N1 C9 124.9(2) . . ?
C2 C1 C6 121.8(2) . . ?
C2 C1 N1 128.5(2) . . ?
C6 C1 N1 109.73(17) . . ?
C1 C2 C3 117.5(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 119.85(19) . . ?
C5 C6 C7 130.95(19) . . ?
C1 C6 C7 109.20(17) . . ?
C10 C7 C6 112.79(15) . . ?
C10 C7 C18 111.32(16) . . ?
C6 C7 C18 113.34(15) . . ?
C10 C7 C8 107.29(15) . . ?
C6 C7 C8 101.39(15) . . ?
C18 C7 C8 110.08(15) . . ?
O1 C8 N1 125.56(19) . . ?
O1 C8 C7 126.35(19) . . ?
N1 C8 C7 108.07(16) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 123.53(18) . . ?
C11 C10 H10 118.2 . . ?
C7 C10 H10 118.2 . . ?
C10 C11 C12 123.52(19) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 111.20(15) . . ?
C11 C12 C19 111.41(16) . . ?
C13 C12 C19 109.44(15) . . ?
C11 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C19 C12 H12 108.2 . . ?
C14 C13 C18 118.73(18) . . ?
C14 C13 C12 120.07(18) . . ?
C18 C13 C12 121.19(17) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 118.76(18) . . ?
C13 C18 C7 121.19(16) . . ?
C17 C18 C7 120.05(17) . . ?
C20 C19 C22 105.10(16) . . ?
C20 C19 C12 113.68(17) . . ?
C22 C19 C12 110.51(17) . . ?
C20 C19 H19 109.1 . . ?
C22 C19 H19 109.1 . . ?
C12 C19 H19 109.1 . . ?
O2 C20 O3 124.3(2) . . ?
O2 C20 C19 125.9(2) . . ?
O3 C20 C19 109.8(2) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 O5 124.8(2) . . ?
O4 C22 C19 123.3(2) . . ?
O5 C22 C19 111.9(2) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.214(2) . ?
O2 C20 1.193(3) . ?
O3 C20 1.325(3) . ?
O3 C21 1.453(3) . ?
O4 C22 1.192(3) . ?
O5 C22 1.318(3) . ?
O5 C23 1.461(3) . ?
N1 C8 1.364(3) . ?
N1 C1 1.402(3) . ?
N1 C9 1.453(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.516(2) . ?
C7 C10 1.504(3) . ?
C7 C18 1.524(3) . ?
C7 C8 1.550(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.311(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.502(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.519(3) . ?
C12 C19 1.546(3) . ?
C12 H12 0.9800 . ?
C13 C14 1.394(3) . ?
C13 C18 1.395(3) . ?
C14 C15 1.375(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.513(3) . ?
C19 C22 1.518(3) . ?
C19 H19 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21C O4 0.96 2.64 3.326(3) 128.6 3_767
C19 H19 O1 0.98 2.48 3.352(3) 148.0 .
C9 H9A O2 0.96 2.56 3.138(3) 118.8 4_565
C9 H9A O2 0.96 2.56 3.138(3) 118.8 4_565
C19 H19 O1 0.98 2.48 3.352(3) 148.0 .
C21 H21C O4 0.96 2.64 3.326(3) 128.6 3_767
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 177.6(2) . . . . ?
C9 N1 C1 C2 0.0(3) . . . . ?
C8 N1 C1 C6 -1.5(2) . . . . ?
C9 N1 C1 C6 -179.0(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 -179.7(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
N1 C1 C6 C5 -179.83(18) . . . . ?
C2 C1 C6 C7 -178.26(19) . . . . ?
N1 C1 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C10 66.4(3) . . . . ?
C1 C6 C7 C10 -114.46(19) . . . . ?
C5 C6 C7 C18 -61.3(3) . . . . ?
C1 C6 C7 C18 117.89(18) . . . . ?
C5 C6 C7 C8 -179.2(2) . . . . ?
C1 C6 C7 C8 0.0(2) . . . . ?
C1 N1 C8 O1 -179.74(19) . . . . ?
C9 N1 C8 O1 -2.2(3) . . . . ?
C1 N1 C8 C7 1.5(2) . . . . ?
C9 N1 C8 C7 179.03(19) . . . . ?
C10 C7 C8 O1 -61.2(2) . . . . ?
C6 C7 C8 O1 -179.64(19) . . . . ?
C18 C7 C8 O1 60.1(2) . . . . ?
C10 C7 C8 N1 117.61(17) . . . . ?
C6 C7 C8 N1 -0.84(19) . . . . ?
C18 C7 C8 N1 -121.11(17) . . . . ?
C6 C7 C10 C11 -151.6(2) . . . . ?
C18 C7 C10 C11 -22.9(3) . . . . ?
C8 C7 C10 C11 97.6(2) . . . . ?
C7 C10 C11 C12 2.4(3) . . . . ?
C10 C11 C12 C13 21.5(3) . . . . ?
C10 C11 C12 C19 -100.8(2) . . . . ?
C11 C12 C13 C14 156.68(18) . . . . ?
C19 C12 C13 C14 -79.8(2) . . . . ?
C11 C12 C13 C18 -24.5(2) . . . . ?
C19 C12 C13 C18 99.0(2) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
C12 C13 C14 C15 176.12(18) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 1.9(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C14 C13 C18 C17 3.4(3) . . . . ?
C12 C13 C18 C17 -175.46(16) . . . . ?
C14 C13 C18 C7 -176.53(16) . . . . ?
C12 C13 C18 C7 4.6(3) . . . . ?
C16 C17 C18 C13 -1.5(3) . . . . ?
C16 C17 C18 C7 178.41(18) . . . . ?
C10 C7 C18 C13 18.8(2) . . . . ?
C6 C7 C18 C13 147.20(17) . . . . ?
C8 C7 C18 C13 -100.1(2) . . . . ?
C10 C7 C18 C17 -161.14(16) . . . . ?
C6 C7 C18 C17 -32.7(2) . . . . ?
C8 C7 C18 C17 80.0(2) . . . . ?
C11 C12 C19 C20 -55.0(2) . . . . ?
C13 C12 C19 C20 -178.41(17) . . . . ?
C11 C12 C19 C22 -172.92(17) . . . . ?
C13 C12 C19 C22 63.7(2) . . . . ?
C21 O3 C20 O2 -2.4(4) . . . . ?
C21 O3 C20 C19 177.1(2) . . . . ?
C22 C19 C20 O2 108.8(3) . . . . ?
C12 C19 C20 O2 -12.2(3) . . . . ?
C22 C19 C20 O3 -70.7(2) . . . . ?
C12 C19 C20 O3 168.33(18) . . . . ?
C23 O5 C22 O4 -0.5(4) . . . . ?
C23 O5 C22 C19 179.8(2) . . . . ?
C20 C19 C22 O4 -60.6(3) . . . . ?
C12 C19 C22 O4 62.4(3) . . . . ?
C20 C19 C22 O5 119.2(2) . . . . ?
C12 C19 C22 O5 -117.8(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306436
