Crystallography Open Database

Information card for entry 1544722

Preview

Coordinates	1544722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H48 O12
Calculated formula	C37 H48 O12
SMILES	C1[C@@H]([C@H](OC(=O)C)[C@@H]2[C@@H](OC(=O)C(C)C)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(/C=C/[C@@H](C(=O)[C@@]12O)C)(C)C)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	11.1727 ± 0.0002 Å
b	25.9159 ± 0.0005 Å
c	12.5581 ± 0.0008 Å
α	90°
β	91.097 ± 0.006°
γ	90°
Cell volume	3635.5 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
188878 (current)	2016-12-05	cif/ Adding structures of 1544722, 1544723, 1544724 via cif-deposit CGI script.	1544722.cif