#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025305.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_4025305
loop_
_publ_author_name
'Etienne Nadeau'
'Dominic L. Ventura'
'Jonathan A. Brekan'
'Huw M. L. Davies'
_publ_section_title
;
 Controlling Factors for C-H Functionalization versus Cyclopropanation of
 Dihydronaphthalenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1927
_journal_page_last               1939
_journal_paper_doi               10.1021/jo902644f
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C23 H28 O5'
_chemical_formula_sum            'C23 H28 O5'
_chemical_formula_weight         384.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.693(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.0068(13)
_cell_length_b                   9.6177(5)
_cell_length_c                   19.2164(10)
_cell_measurement_reflns_used    3584
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.50
_cell_measurement_theta_min      4.04
_cell_volume                     4045.1(4)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11870
_diffrn_reflns_theta_full        65.90
_diffrn_reflns_theta_max         65.90
_diffrn_reflns_theta_min         4.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                2382
_reflns_number_total             3193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902644f_si_002.cif
_cod_data_source_block           en_iv_91c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4045.0(4)
_cod_database_code               4025305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23422(12) 0.2399(3) 0.67305(16) 0.0389(7) Uani 1 1 d . . .
C2 C 0.20731(12) 0.1489(3) 0.70043(16) 0.0362(7) Uani 1 1 d . . .
H2 H 0.2302 0.0743 0.7363 0.043 Uiso 1 1 calc R . .
C3 C 0.14589(11) 0.1684(3) 0.67450(15) 0.0333(7) Uani 1 1 d . . .
C4 C 0.11684(11) 0.0702(3) 0.70347(14) 0.0344(7) Uani 1 1 d . . .
H4 H 0.1173 -0.0303 0.6905 0.041 Uiso 1 1 calc R . .
C5 C 0.06122(12) 0.1198(3) 0.70125(16) 0.0370(7) Uani 1 1 d . . .
H5 H 0.0292 0.0479 0.6871 0.044 Uiso 1 1 calc R . .
C6 C 0.03774(13) 0.2639(3) 0.66650(17) 0.0413(8) Uani 1 1 d . . .
H6A H 0.0602 0.3337 0.7108 0.050 Uiso 1 1 calc R . .
H6B H -0.0060 0.2703 0.6470 0.050 Uiso 1 1 calc R . .
C7 C 0.04552(12) 0.2972(3) 0.59409(16) 0.0351(7) Uani 1 1 d . . .
H7 H 0.0348 0.3971 0.5788 0.042 Uiso 1 1 calc R . .
C8 C 0.11180(12) 0.2765(3) 0.62159(16) 0.0346(7) Uani 1 1 d . . .
C9 C 0.14033(13) 0.3662(3) 0.59461(17) 0.0379(7) Uani 1 1 d . . .
H9 H 0.1176 0.4402 0.5580 0.045 Uiso 1 1 calc R . .
C10 C 0.20068(13) 0.3485(3) 0.62027(17) 0.0411(8) Uani 1 1 d . . .
H10 H 0.2193 0.4107 0.6018 0.049 Uiso 1 1 calc R . .
C11 C 0.12152(11) 0.1023(3) 0.78565(16) 0.0336(7) Uani 1 1 d . . .
C12 C 0.12484(12) -0.0280(3) 0.83023(16) 0.0356(7) Uani 1 1 d . . .
C13 C 0.17563(13) -0.1446(3) 0.95823(19) 0.0453(8) Uani 1 1 d . . .
H13A H 0.1388 -0.1566 0.9596 0.068 Uiso 1 1 calc R . .
H13B H 0.2112 -0.1343 1.0148 0.068 Uiso 1 1 calc R . .
H13C H 0.1812 -0.2262 0.9324 0.068 Uiso 1 1 calc R . .
C14 C 0.15670(12) 0.2257(3) 0.83502(17) 0.0373(7) Uani 1 1 d . . .
H14 H 0.1935 0.2460 0.8376 0.045 Uiso 1 1 calc R . .
C15 C 0.14181(15) 0.3086(4) 0.8751(2) 0.0556(10) Uani 1 1 d . . .
H15 H 0.1047 0.2885 0.8715 0.067 Uiso 1 1 calc R . .
C16 C 0.17681(17) 0.4318(4) 0.9259(2) 0.0597(10) Uani 1 1 d . . .
H16A H 0.1846 0.4222 0.9816 0.090 Uiso 1 1 calc R . .
H16B H 0.1530 0.5165 0.9001 0.090 Uiso 1 1 calc R . .
H16C H 0.2158 0.4376 0.9295 0.090 Uiso 1 1 calc R . .
C17 C 0.00077(12) 0.2069(3) 0.51785(16) 0.0356(7) Uani 1 1 d . . .
H17 H 0.0063 0.1078 0.5363 0.043 Uiso 1 1 calc R . .
C18 C 0.01482(12) 0.2172(3) 0.45109(17) 0.0350(7) Uani 1 1 d . . .
C19 C 0.01474(15) 0.3589(4) 0.35098(19) 0.0480(8) Uani 1 1 d . . .
H19A H 0.0576 0.3384 0.3717 0.072 Uiso 1 1 calc R . .
H19B H 0.0052 0.4542 0.3296 0.072 Uiso 1 1 calc R . .
H19C H -0.0117 0.2937 0.3065 0.072 Uiso 1 1 calc R . .
C20 C -0.06525(12) 0.2456(3) 0.48151(16) 0.0374(7) Uani 1 1 d . . .
H20 H -0.0759 0.3412 0.4707 0.045 Uiso 1 1 calc R . .
C21 C -0.10890(13) 0.1568(4) 0.46387(18) 0.0423(8) Uani 1 1 d . . .
H21 H -0.0976 0.0619 0.4769 0.051 Uiso 1 1 calc R . .
C22 C -0.17518(14) 0.1917(4) 0.4249(2) 0.0512(9) Uani 1 1 d . . .
H22A H -0.1811 0.2920 0.4146 0.077 Uiso 1 1 calc R . .
H22B H -0.1882 0.1646 0.4623 0.077 Uiso 1 1 calc R . .
H22C H -0.1996 0.1414 0.3725 0.077 Uiso 1 1 calc R . .
C23 C 0.33127(14) 0.1255(4) 0.74945(19) 0.0500(9) Uani 1 1 d . . .
H23A H 0.3348 0.1391 0.8024 0.075 Uiso 1 1 calc R . .
H23B H 0.3719 0.1305 0.7580 0.075 Uiso 1 1 calc R . .
H23C H 0.3132 0.0341 0.7269 0.075 Uiso 1 1 calc R . .
O1 O 0.29357(9) 0.2305(2) 0.69333(13) 0.0493(6) Uani 1 1 d . . .
O2 O 0.09311(9) -0.1285(2) 0.79850(12) 0.0438(6) Uani 1 1 d . . .
O3 O 0.16936(8) -0.0220(2) 0.91100(11) 0.0408(6) Uani 1 1 d . . .
O4 O 0.03292(9) 0.1213(2) 0.42922(12) 0.0445(6) Uani 1 1 d . . .
O5 O 0.00448(9) 0.3446(2) 0.41788(12) 0.0431(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
O1 C1 C2 124.7(3) . . ?
O1 C1 C10 115.0(2) . . ?
C2 C1 C10 120.3(2) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C8 C3 C2 120.9(2) . . ?
C8 C3 C4 119.7(2) . . ?
C2 C3 C4 119.4(2) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C11 118.6(2) . . ?
C5 C4 C11 60.63(16) . . ?
C3 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C11 C4 H4 116.2 . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C11 61.18(16) . . ?
C6 C5 C11 120.2(2) . . ?
C4 C5 H5 115.8 . . ?
C6 C5 H5 115.8 . . ?
C11 C5 H5 115.8 . . ?
C5 C6 C7 111.6(2) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 109.6(2) . . ?
C8 C7 C17 112.7(2) . . ?
C6 C7 C17 109.8(2) . . ?
C8 C7 H7 108.2 . . ?
C6 C7 H7 108.2 . . ?
C17 C7 H7 108.2 . . ?
C3 C8 C9 118.3(2) . . ?
C3 C8 C7 120.6(2) . . ?
C9 C8 C7 121.1(3) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C1 C10 H10 120.0 . . ?
C14 C11 C12 118.6(2) . . ?
C14 C11 C5 120.7(2) . . ?
C12 C11 C5 114.0(2) . . ?
C14 C11 C4 119.5(2) . . ?
C12 C11 C4 111.5(2) . . ?
C5 C11 C4 58.19(16) . . ?
O2 C12 O3 123.1(3) . . ?
O2 C12 C11 124.9(2) . . ?
O3 C12 C11 111.9(2) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 126.1(3) . . ?
C15 C14 H14 117.0 . . ?
C11 C14 H14 117.0 . . ?
C14 C15 C16 127.0(3) . . ?
C14 C15 H15 116.5 . . ?
C16 C15 H15 116.5 . . ?
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 . . ?
C20 C17 C18 109.1(2) . . ?
C20 C17 C7 112.6(2) . . ?
C18 C17 C7 111.2(2) . . ?
C20 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C7 C17 H17 107.9 . . ?
O4 C18 O5 123.2(2) . . ?
O4 C18 C17 124.2(3) . . ?
O5 C18 C17 112.6(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C17 124.6(3) . . ?
C21 C20 H20 117.7 . . ?
C17 C20 H20 117.7 . . ?
C20 C21 C22 125.7(3) . . ?
C20 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 O1 C23 118.2(2) . . ?
C12 O3 C13 115.2(2) . . ?
C18 O5 C19 115.0(2) . . ?
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
C1 O1 1.376(3) . ?
C1 C2 1.389(4) . ?
C1 C10 1.388(4) . ?
C2 C3 1.405(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.388(4) . ?
C3 C4 1.492(4) . ?
C4 C5 1.501(4) . ?
C4 C11 1.548(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.516(4) . ?
C5 C11 1.540(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.544(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.518(4) . ?
C7 C17 1.553(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.407(4) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C14 1.486(4) . ?
C11 C12 1.494(4) . ?
C12 O2 1.202(3) . ?
C12 O3 1.346(3) . ?
C13 O3 1.442(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.304(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.492(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.510(4) . ?
C17 C18 1.515(4) . ?
C17 H17 1.0000 . ?
C18 O4 1.209(3) . ?
C18 O5 1.340(3) . ?
C19 O5 1.454(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.311(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.500(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O1 1.415(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
O1 C1 C2 C3 -179.2(2) . . . . ?
C10 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C8 0.4(4) . . . . ?
C1 C2 C3 C4 179.6(2) . . . . ?
C8 C3 C4 C5 -22.4(4) . . . . ?
C2 C3 C4 C5 158.4(2) . . . . ?
C8 C3 C4 C11 -92.1(3) . . . . ?
C2 C3 C4 C11 88.6(3) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C11 C4 C5 C6 111.3(3) . . . . ?
C3 C4 C5 C11 -109.0(3) . . . . ?
C4 C5 C6 C7 36.0(3) . . . . ?
C11 C5 C6 C7 106.8(3) . . . . ?
C5 C6 C7 C8 -54.5(3) . . . . ?
C5 C6 C7 C17 69.8(3) . . . . ?
C2 C3 C8 C9 -0.1(4) . . . . ?
C4 C3 C8 C9 -179.2(2) . . . . ?
C2 C3 C8 C7 -179.8(2) . . . . ?
C4 C3 C8 C7 1.0(4) . . . . ?
C6 C7 C8 C3 37.5(3) . . . . ?
C17 C7 C8 C3 -85.1(3) . . . . ?
C6 C7 C8 C9 -142.2(3) . . . . ?
C17 C7 C8 C9 95.2(3) . . . . ?
C3 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 179.2(2) . . . . ?
C8 C9 C10 C1 0.6(4) . . . . ?
O1 C1 C10 C9 178.8(3) . . . . ?
C2 C1 C10 C9 -0.2(4) . . . . ?
C4 C5 C11 C14 107.8(3) . . . . ?
C6 C5 C11 C14 1.4(3) . . . . ?
C4 C5 C11 C12 -101.3(3) . . . . ?
C6 C5 C11 C12 152.3(2) . . . . ?
C6 C5 C11 C4 -106.4(3) . . . . ?
C3 C4 C11 C14 -2.5(3) . . . . ?
C5 C4 C11 C14 -109.8(3) . . . . ?
C3 C4 C11 C12 -147.0(2) . . . . ?
C5 C4 C11 C12 105.7(3) . . . . ?
C3 C4 C11 C5 107.3(3) . . . . ?
C14 C11 C12 O2 170.4(2) . . . . ?
C5 C11 C12 O2 18.8(4) . . . . ?
C4 C11 C12 O2 -44.8(3) . . . . ?
C14 C11 C12 O3 -11.5(3) . . . . ?
C5 C11 C12 O3 -163.0(2) . . . . ?
C4 C11 C12 O3 133.4(2) . . . . ?
C12 C11 C14 C15 -76.7(4) . . . . ?
C5 C11 C14 C15 72.9(4) . . . . ?
C4 C11 C14 C15 141.3(3) . . . . ?
C11 C14 C15 C16 179.1(3) . . . . ?
C8 C7 C17 C20 -169.9(2) . . . . ?
C6 C7 C17 C20 67.5(3) . . . . ?
C8 C7 C17 C18 -47.2(3) . . . . ?
C6 C7 C17 C18 -169.7(2) . . . . ?
C20 C17 C18 O4 -121.0(3) . . . . ?
C7 C17 C18 O4 114.2(3) . . . . ?
C20 C17 C18 O5 58.4(3) . . . . ?
C7 C17 C18 O5 -66.3(3) . . . . ?
C18 C17 C20 C21 105.6(3) . . . . ?
C7 C17 C20 C21 -130.5(3) . . . . ?
C17 C20 C21 C22 -177.6(3) . . . . ?
C2 C1 O1 C23 -3.5(4) . . . . ?
C10 C1 O1 C23 177.6(2) . . . . ?
O2 C12 O3 C13 -1.5(4) . . . . ?
C11 C12 O3 C13 -179.7(2) . . . . ?
O4 C18 O5 C19 1.9(4) . . . . ?
C17 C18 O5 C19 -177.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 45276841
