Crystallography Open Database

Information card for entry 8106311

Preview

Coordinates	8106311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O5
Calculated formula	C20 H26 O5
SMILES	C1CC[C@@]2([C@H]3[C@H]([C@@H]([C@]45[C@]([C@]13C)(CC[C@H](C4)C(=C)C5=O)O)O)OC2=O)C
Title of publication	Crystal structure of 7β,9β-dihydroxy-15-oxo-ent-kauran-16-en-19,6β-olide, C20H26O5
Authors of publication	Zou, Juan; Zhao, Chen-Liang; Ye, Jiang-Hai; He, Kang; Tang, Ren-Tao; 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	825 - 826
a	7.302 ± 0.004 Å
b	11.307 ± 0.005 Å
c	20.414 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1685.5 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 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	0.1036
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1748
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
279687 (current)	2022-12-05	cif/ Adding structures of 8106311 via cif-deposit CGI script.	8106311.cif