Crystallography Open Database

Information card for entry 2242304

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Structure parameters

Common name	7-hydroxyroyleanone
Chemical name	(4b<i>S</i>,8a<i>S</i>,10<i>S</i>)-3,10-Dihydroxy-2-isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1,4-dione
Formula	C20 H28 O4
Calculated formula	C20 H28 O4
SMILES	[C@]12([C@H](C(CCC1)(C)C)C[C@@H](C1=C2C(=O)C(=C(C1=O)C(C)C)O)O)C
Title of publication	Crystal structure of 7β-hydroxyroyleanone isolated from <i>Taxodium ascendens</i> (B.)
Authors of publication	Xu, Shicheng; Ma, Xinhua; Ke, Ruifang; Deng, Shihao; Yang, Xinzhou; Song, Ping
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	10
Pages of publication	1414 - 1416
a	10.257 ± 0.0018 Å
b	7.6151 ± 0.0013 Å
c	11.503 ± 0.002 Å
α	90°
β	101.11 ± 0.003°
γ	90°
Cell volume	881.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0322
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
200206 (current)	2017-09-06	cif/ hkl/ Adding structures of 2242304 via cif-deposit CGI script.	2242304.cif 2242304.hkl