Crystallography Open Database

Information card for entry 1558897

Preview

Structure parameters

Formula	C20 H34 O4
Calculated formula	C20 H34 O4
SMILES	O[C@@H]1C[C@@H](O)[C@]2(C1(C)C)CC[C@@H]1[C@](C2=O)(C)CC[C@](C1)(C)C=C.O
Title of publication	Euphnerins A and B, Diterpenoids with a 5/6/6 Rearranged Spirocyclic Carbon Skeleton from the Stems of <i>Euphorbia neriifolia</i>.
Authors of publication	Du, Min; An, Lijun; Xu, Jing; Guo, Yuanqiang
Journal of publication	Journal of natural products
Year of publication	2020
a	8.48738 ± 0.00006 Å
b	8.60757 ± 0.00006 Å
c	25.91521 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	1893.25 ± 0.02 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0282
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558897.cif
255588	2020-08-23	cif/ Adding structures of 1558897 via cif-deposit CGI script.	1558897.cif