#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/93/2229394.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_2229394
loop_
_publ_author_name
'Pinheiro, Alessandra C.'
'de Souza, Marcus V. N.'
'Tiekink, Edward R. T.'
'Wardell, Solange M. S. V.'
'Wardell, James L.'
_publ_section_title
;
 tert-Butyl
 N-{(1S)-1-[(2,4-dihydroxybenzylidene)hydrazinecarbonyl]-2-hydroxyethyl}carbamate
 ethanol monosolvate
;
_journal_coeditor_code           HB5793
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o581
_journal_page_last               o582
_journal_paper_doi               10.1107/S1600536811003795
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H21 N3 O6, C2 H6 O'
_chemical_formula_moiety         'C15 H21 N3 O6, C2 H6 O'
_chemical_formula_sum            'C17 H27 N3 O7'
_chemical_formula_weight         385.42
_chemical_name_systematic
;
tert-Butyl
N-{(1S)-1-[(2,4-dihydroxybenzylidene)hydrazinecarbonyl]-
2-hydroxyethyl}carbamate ethanol monosolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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
_cell_angle_beta                 122.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4054(4)
_cell_length_b                   8.7266(2)
_cell_length_c                   15.0105(4)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1928.87(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker--Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19885
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_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)+(0.0606P)²+1.0679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                2303
_reflns_number_total             2369
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5793.cif
_cod_data_source_block           I
_cod_original_cell_volume        1928.87(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2229394
_cod_database_fobs_code          2229394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 -0.01014(11) 0.6314(2) 0.76103(14) 0.0306(4) Uani d D 1 . .
H H1o 0.0421(13) 0.674(4) 0.796(2) 0.046 Uiso d D 1 . .
O O2 -0.30367(9) 0.6766(2) 0.69839(12) 0.0259(3) Uani d D 1 . .
H H2o -0.3330(19) 0.728(3) 0.717(2) 0.039 Uiso d D 1 . .
O O3 0.27544(10) 0.67257(19) 0.95473(12) 0.0251(3) Uani d . 1 . .
O O4 0.39535(10) 0.8716(2) 0.89717(11) 0.0266(3) Uani d D 1 . .
H H4o 0.3474(13) 0.853(4) 0.8402(14) 0.040 Uiso d D 1 . .
O O5 0.39849(11) 0.7949(2) 1.22519(13) 0.0333(4) Uani d . 1 . .
O O6 0.53955(10) 0.7219(2) 1.26444(11) 0.0267(4) Uani d . 1 . .
N N1 0.11580(11) 0.8217(2) 0.89800(13) 0.0219(4) Uani d . 1 . .
N N2 0.20132(11) 0.8878(2) 0.95418(14) 0.0221(4) Uani d D 1 . .
H H2n 0.2041(18) 0.9793(16) 0.976(2) 0.027 Uiso d D 1 . .
N N3 0.44121(11) 0.8160(2) 1.10779(13) 0.0206(4) Uani d D 1 . .
H H3n 0.4884(12) 0.824(3) 1.104(2) 0.025 Uiso d D 1 . .
C C1 -0.04087(13) 0.8468(3) 0.83868(15) 0.0209(4) Uani d . 1 . .
C C2 -0.06834(13) 0.7128(2) 0.77631(15) 0.0204(4) Uani d . 1 . .
C C3 -0.15725(13) 0.6607(3) 0.72779(15) 0.0214(4) Uani d . 1 . .
H H3 -0.1759 0.5722 0.6843 0.026 Uiso calc R 1 . .
C C4 -0.21852(13) 0.7390(3) 0.74340(15) 0.0205(4) Uani d . 1 . .
C C5 -0.19388(13) 0.8728(3) 0.80333(16) 0.0237(4) Uani d . 1 . .
H H5 -0.2368 0.9262 0.8124 0.028 Uiso calc R 1 . .
C C6 -0.10573(14) 0.9263(3) 0.84935(16) 0.0230(4) Uani d . 1 . .
H H6 -0.0888 1.0186 0.8889 0.028 Uiso calc R 1 . .
C C7 0.05209(14) 0.9025(3) 0.89384(16) 0.0218(4) Uani d . 1 . .
H H7 0.0660 0.9998 0.9273 0.026 Uiso calc R 1 . .
C C8 0.27609(13) 0.8076(2) 0.97909(15) 0.0193(4) Uani d . 1 . .
C C9 0.36197(12) 0.9053(2) 1.03518(15) 0.0192(4) Uani d . 1 . .
H H9 0.3536 0.9876 1.0756 0.023 Uiso calc R 1 . .
C C10 0.37737(13) 0.9809(3) 0.95365(16) 0.0232(4) Uani d . 1 . .
H H10A 0.3228 1.0408 0.9035 0.028 Uiso calc R 1 . .
H H10B 0.4292 1.0528 0.9900 0.028 Uiso calc R 1 . .
C C11 0.45577(14) 0.7797(3) 1.20233(17) 0.0227(4) Uani d . 1 . .
C C12 0.57832(15) 0.6887(3) 1.37713(16) 0.0303(5) Uani d . 1 . .
C C13 0.52980(18) 0.5534(4) 1.3883(2) 0.0379(6) Uani d . 1 . .
H H13A 0.4669 0.5818 1.3629 0.057 Uiso calc R 1 . .
H H13B 0.5608 0.5234 1.4626 0.057 Uiso calc R 1 . .
H H13C 0.5302 0.4672 1.3467 0.057 Uiso calc R 1 . .
C C14 0.5758(2) 0.8318(4) 1.4328(2) 0.0445(7) Uani d . 1 . .
H H14A 0.5988 0.9190 1.4126 0.067 Uiso calc R 1 . .
H H14B 0.6139 0.8166 1.5092 0.067 Uiso calc R 1 . .
H H14C 0.5132 0.8521 1.4127 0.067 Uiso calc R 1 . .
C C15 0.67546(16) 0.6455(4) 1.41358(19) 0.0429(7) Uani d . 1 . .
H H15A 0.6751 0.5548 1.3748 0.064 Uiso calc R 1 . .
H H15B 0.7093 0.6227 1.4891 0.064 Uiso calc R 1 . .
H H15C 0.7045 0.7309 1.4003 0.064 Uiso calc R 1 . .
O O7 0.27404(12) 0.3530(2) 0.28565(16) 0.0403(4) Uani d D 1 . .
H H7o 0.292(3) 0.443(2) 0.304(3) 0.060 Uiso d D 1 . .
C C16 0.3454(10) 0.245(2) 0.3050(12) 0.0525(8) Uani d P 0.612(10) A 1
H H16A 0.3995 0.3029 0.3182 0.063 Uiso calc PR 0.612(10) A 1
H H16B 0.3241 0.1816 0.2413 0.063 Uiso calc PR 0.612(10) A 1
C C17 0.3713(5) 0.1452(9) 0.3940(6) 0.0495(14) Uani d P 0.612(10) A 1
H H17A 0.3926 0.2073 0.4574 0.074 Uiso calc PR 0.612(10) A 1
H H17B 0.4200 0.0765 0.4046 0.074 Uiso calc PR 0.612(10) A 1
H H17C 0.3186 0.0845 0.3801 0.074 Uiso calc PR 0.612(10) A 1
C C18 0.3420(13) 0.249(3) 0.3037(18) 0.0525(8) Uani d PR 0.388(10) A 2
H H18A 0.3795 0.2940 0.2789 0.063 Uiso calc PR 0.388(10) A 2
H H18B 0.3133 0.1547 0.2621 0.063 Uiso calc PR 0.388(10) A 2
C C19 0.4010(8) 0.2074(14) 0.4154(9) 0.0495(14) Uani d P 0.388(10) A 2
H H19A 0.4427 0.2922 0.4538 0.074 Uiso calc PR 0.388(10) A 2
H H19B 0.4360 0.1155 0.4219 0.074 Uiso calc PR 0.388(10) A 2
H H19C 0.3637 0.1869 0.4450 0.074 Uiso calc PR 0.388(10) A 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 H1o . . 109(3) ?
C4 O2 H2o . . 108(2) ?
C10 O4 H4o . . 109(2) ?
C11 O6 C12 . . 122.20(16) ?
C7 N1 N2 . . 114.81(18) ?
C8 N2 N1 . . 121.30(18) ?
C8 N2 H2n . . 122.1(18) ?
N1 N2 H2n . . 116.4(18) ?
C11 N3 C9 . . 119.41(16) ?
C11 N3 H3n . . 116.2(18) ?
C9 N3 H3n . . 118.0(19) ?
C6 C1 C2 . . 118.39(18) ?
C6 C1 C7 . . 119.2(2) ?
C2 C1 C7 . . 122.35(18) ?
O1 C2 C3 . . 117.67(19) ?
O1 C2 C1 . . 121.84(18) ?
C3 C2 C1 . . 120.49(18) ?
C2 C3 C4 . . 119.5(2) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
O2 C4 C3 . . 116.6(2) ?
O2 C4 C5 . . 121.99(18) ?
C3 C4 C5 . . 121.43(18) ?
C6 C5 C4 . . 118.80(19) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C5 C6 C1 . . 121.4(2) ?
C5 C6 H6 . . 119.3 ?
C1 C6 H6 . . 119.3 ?
N1 C7 C1 . . 120.9(2) ?
N1 C7 H7 . . 119.6 ?
C1 C7 H7 . . 119.6 ?
O3 C8 N2 . . 124.15(19) ?
O3 C8 C9 . . 123.30(18) ?
N2 C8 C9 . . 112.44(18) ?
N3 C9 C8 . . 112.03(17) ?
N3 C9 C10 . . 109.30(16) ?
C8 C9 C10 . . 109.66(16) ?
N3 C9 H9 . . 108.6 ?
C8 C9 H9 . . 108.6 ?
C10 C9 H9 . . 108.6 ?
O4 C10 C9 . . 112.07(18) ?
O4 C10 H10A . . 109.2 ?
C9 C10 H10A . . 109.2 ?
O4 C10 H10B . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
O5 C11 O6 . . 126.34(19) ?
O5 C11 N3 . . 123.4(2) ?
O6 C11 N3 . . 110.28(17) ?
O6 C12 C13 . . 109.8(2) ?
O6 C12 C14 . . 109.9(2) ?
C13 C12 C14 . . 113.6(2) ?
O6 C12 C15 . . 101.66(17) ?
C13 C12 C15 . . 110.2(2) ?
C14 C12 C15 . . 111.0(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C18 O7 C16 . . 0(3) ?
C18 O7 H7o . . 114(3) ?
C16 O7 H7o . . 114(3) ?
O7 C16 C17 . . 112.6(7) ?
O7 C16 H16A . . 109.1 ?
C17 C16 H16A . . 109.1 ?
O7 C16 H16B . . 109.1 ?
C17 C16 H16B . . 109.1 ?
H16A C16 H16B . . 107.8 ?
O7 C18 C19 . . 112.6(15) ?
O7 C18 H18A . . 109.1 ?
C19 C18 H18A . . 109.1 ?
O7 C18 H18B . . 109.1 ?
C19 C18 H18B . . 109.1 ?
H18A C18 H18B . . 107.8 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
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 C2 . 1.353(3) ?
O1 H1o . 0.86(3) ?
O2 C4 . 1.372(2) ?
O2 H2o . 0.83(3) ?
O3 C8 . 1.232(3) ?
O4 C10 . 1.417(3) ?
O4 H4o . 0.833(10) ?
O5 C11 . 1.222(3) ?
O6 C11 . 1.342(2) ?
O6 C12 . 1.478(2) ?
N1 C7 . 1.287(3) ?
N1 N2 . 1.386(2) ?
N2 C8 . 1.343(3) ?
N2 H2n . 0.855(10) ?
N3 C11 . 1.340(3) ?
N3 C9 . 1.447(2) ?
N3 H3n . 0.86(3) ?
C1 C6 . 1.405(3) ?
C1 C2 . 1.412(3) ?
C1 C7 . 1.453(3) ?
C2 C3 . 1.389(3) ?
C3 C4 . 1.388(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.394(3) ?
C5 C6 . 1.385(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.525(3) ?
C9 C10 . 1.535(3) ?
C9 H9 . 1.0000 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C12 C13 . 1.512(4) ?
C12 C14 . 1.516(4) ?
C12 C15 . 1.521(3) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
O7 C18 . 1.400(9) ?
O7 C16 . 1.460(8) ?
O7 H7O . 0.842(10) ?
C16 C17 . 1.450(12) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.47(2) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
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
O1 H1o N1 1_555 0.86(3) 1.89(3) 2.643(3) 147(3)
N2 H2n O3 4_557 0.86(3) 1.913(17) 2.760(2) 171(2)
O2 H2o O5 2_557 0.83(3) 1.86(3) 2.669(3) 165(3)
N3 H3n O4 2_657 0.86(3) 2.08(3) 2.926(3) 173(2)
O4 H4o O7 4_556 0.833(10) 1.94(2) 2.761(3) 167(3)
O7 H7o O2 2_556 0.842(10) 2.051(18) 2.858(2) 162(4)
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
C7 N1 N2 C8 . . . . 169.49(18) ?
C6 C1 C2 O1 . . . . 179.01(19) ?
C7 C1 C2 O1 . . . . -2.6(3) ?
C6 C1 C2 C3 . . . . -0.6(3) ?
C7 C1 C2 C3 . . . . 177.78(19) ?
O1 C2 C3 C4 . . . . 178.56(18) ?
C1 C2 C3 C4 . . . . -1.8(3) ?
C2 C3 C4 O2 . . . . -176.30(18) ?
C2 C3 C4 C5 . . . . 2.7(3) ?
O2 C4 C5 C6 . . . . 177.85(19) ?
C3 C4 C5 C6 . . . . -1.1(3) ?
C4 C5 C6 C1 . . . . -1.5(3) ?
C2 C1 C6 C5 . . . . 2.3(3) ?
C7 C1 C6 C5 . . . . -176.19(19) ?
N2 N1 C7 C1 . . . . -179.27(17) ?
C6 C1 C7 N1 . . . . 170.21(19) ?
C2 C1 C7 N1 . . . . -8.2(3) ?
N1 N2 C8 O3 . . . . 0.3(3) ?
N1 N2 C8 C9 . . . . 176.62(17) ?
C11 N3 C9 C8 . . . . -78.9(2) ?
C11 N3 C9 C10 . . . . 159.32(19) ?
O3 C8 C9 N3 . . . . -33.9(3) ?
N2 C8 C9 N3 . . . . 149.72(17) ?
O3 C8 C9 C10 . . . . 87.7(2) ?
N2 C8 C9 C10 . . . . -88.7(2) ?
N3 C9 C10 O4 . . . . 58.1(2) ?
C8 C9 C10 O4 . . . . -65.0(2) ?
C12 O6 C11 O5 . . . . -9.2(4) ?
C12 O6 C11 N3 . . . . 172.7(2) ?
C9 N3 C11 O5 . . . . 12.9(4) ?
C9 N3 C11 O6 . . . . -168.91(18) ?
C11 O6 C12 C13 . . . . 69.9(3) ?
C11 O6 C12 C14 . . . . -55.8(3) ?
C11 O6 C12 C15 . . . . -173.4(2) ?
C18 O7 C16 C17 . . . . -10E1(8) ?
C16 O7 C18 C19 . . . . 5E1(8) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139080680
