Crystallography Open Database

Information card for entry 1553319

Preview

Coordinates	1553319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 O5
Calculated formula	C20 H24 O5
SMILES	O=C1C=C2C(CCC[C@@]2(c2c1c(O)c1c(O[C@H](C1)CO)c2O)C)(C)C
Title of publication	Abietane Diterpenoids from the Roots of Clerodendrum trichotomum and Their Nitric Oxide Inhibitory Activities.
Authors of publication	Hu, Hai-Jun; Zhou, Yue; Han, Zhu-Zhen; Shi, Yan-Hong; Zhang, Shu-Sheng; Wang, Zheng-Tao; Yang, Li
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	7
Pages of publication	1508 - 1516
a	19.3772 ± 0.0007 Å
b	8.318 ± 0.0003 Å
c	11.812 ± 0.0006 Å
α	90°
β	109.092 ± 0.003°
γ	90°
Cell volume	1799.13 ± 0.13 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0517
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234096 (current)	2019-11-23	cif/ Adding structures of 1553319 via cif-deposit CGI script.	1553319.cif