Crystallography Open Database

Information card for entry 1544724

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Structure parameters

Formula	C36 H50 O16
Calculated formula	C36 H50 O16
SMILES	O([C@@]1(C[C@]2([C@H]([C@H]1O)[C@H]1OC(=O)CC[C@@]1(OC(=O)C)[C@H](OC(=O)C(C)C)[C@H]([C@H](C(/C=C/[C@@H](C2=O)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C(=O)C
Title of publication	Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation, Structural Analysis, Conformational Study, and Anti-CHIKV Activity.
Authors of publication	Esposito, Mélissa; Nothias, Louis-Félix; Nedev, Hirsto; Gallard, Jean-François; Leyssen, Pieter; Retailleau, Pascal; Costa, Jean; Roussi, Fanny; Iorga, Bogdan I.; Paolini, Julien; Litaudon, Marc
Journal of publication	Journal of natural products
Year of publication	2016
Journal volume	79
Journal issue	11
Pages of publication	2873
a	18.3977 ± 0.0012 Å
b	16.9305 ± 0.0005 Å
c	12.7043 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3957.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1544724.cif
188878	2016-12-05	cif/ Adding structures of 1544722, 1544723, 1544724 via cif-deposit CGI script.	1544724.cif