Crystallography Open Database

Information card for entry 8106312

Preview

Coordinates	8106312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O8
Calculated formula	C20 H30 O8
SMILES	O1[C@]2(O)[C@]34[C@@H]([C@@]5([C@@H]([C@H]2O)C(CC[C@H]5O)(C)C)C1=O)CC[C@@H]([C@@H]4O)C(=C)[C@@H]3O.O
Title of publication	Crystal structure of Ent-7β,20-epoxy-kaur-16-en-1β,6α,7α,14α,15α-pentaol-20-one, C20H30O8
Authors of publication	Ye, Jiang-Hai; Zhao, Chen-Liang; Zou, Juan; He, Kang; Teng, Chao-Jie; Pan, Lu-Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	827 - 828
a	21.684 ± 0.013 Å
b	7.275 ± 0.004 Å
c	14.32 ± 0.009 Å
α	90°
β	118.975 ± 0.011°
γ	90°
Cell volume	1976 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0423
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0889
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
279688 (current)	2022-12-05	cif/ Adding structures of 8106312 via cif-deposit CGI script.	8106312.cif