Crystallography Open Database

Information card for entry 8107041

Preview

Coordinates	8107041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	[C@@H]1(CCC([C@H]2C[C@@]3([C@]45[C@H]([C@]12CO3)[C@H](C[C@H](C4)C(=C)C5=O)O)O)(C)C)O
Title of publication	Crystal structure of ent-1β,7α,11α-trihydroxy-7β,20-epoxykaur-16-en-15-one, C20H28O5
Authors of publication	Xin, Lai-Xiang; Zhang, Jing-Jie; Ye, Jiang-Hai; Zhao, Chen-Liang; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	895 - 896
a	8.435 ± 0.003 Å
b	11.693 ± 0.004 Å
c	18.015 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1776.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0391
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282450 (current)	2023-04-06	cif/ Adding structures of 8107041 via cif-deposit CGI script.	8107041.cif