Crystallography Open Database

Information card for entry 1544723

Preview

Coordinates	1544723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H46.5 O12.25
Calculated formula	C38 H44 O12
SMILES	O=C(O[C@@H]1[C@H]2[C@@H](O)[C@](OC(=O)C)(C[C@]2(O)C(=O)[C@H](/C=C/C([C@H](OC(=O)C)[C@H](O)[C@@H](OC(=O)c2ccccc2)C1=C)(C)C)C)C)c1ccccc1
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	41.529 ± 0.0014 Å
b	8.6149 ± 0.0003 Å
c	11.037 ± 0.007 Å
α	90°
β	100.788 ± 0.007°
γ	90°
Cell volume	3879 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1544723.cif