Crystallography Open Database

Information card for entry 1553327

Preview

Coordinates	1553327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H34 O5
Calculated formula	C20 H34 O5
SMILES	O[C@]12C[C@]3([C@H](C(=C)[C@@H]4[C@H]([C@@H](O)C([C@H](O)C4)(C)C)C3)CC1)C[C@]2(O)C.O
Title of publication	Antinociceptive Diterpenoids from the Leaves and Twigs of Rhododendron decorum.
Authors of publication	Zhu, Yu-Xun; Zhang, Zhao-Xin; Yan, Hui-Min; Lu, Di; Zhang, Huan-Ping; Li, Li; Liu, Yun-Bao; Li, Yong
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	5
Pages of publication	1183 - 1192
a	6.6038 ± 0.0006 Å
b	20.8285 ± 0.0014 Å
c	7.1958 ± 0.0006 Å
α	90°
β	112.565 ± 0.01°
γ	90°
Cell volume	913.99 ± 0.14 Å³
Cell temperature	105.5 K
Ambient diffraction temperature	105.5 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	0.0386
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
234108 (current)	2019-11-23	cif/ Adding structures of 1553327 via cif-deposit CGI script.	1553327.cif