Crystallography Open Database

Information card for entry 7217794

Preview

Coordinates	7217794.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-epi-2-hydroxyacorenone
Formula	C15 H24 O2
Calculated formula	C15 H24 O2
SMILES	O=C1C(=CC[C@@]2([C@@H](C[C@@H](O)[C@H]2C(C)C)C)C1)C
Title of publication	New sesquiterpenoids from the rhizomes of Acorus tatarinowii
Authors of publication	Feng, Xiao-lin; Yu, Yang; Gao, Hao; Mu, Zhen-qiang; Cheng, Xiao-rui; Zhou, Wen-xia; Yao, Xin-sheng
Journal of publication	RSC Advances
Year of publication	2014
a	8.4553 ± 0.0001 Å
b	19.4162 ± 0.0002 Å
c	25.3236 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4157.37 ± 0.07 Å³
Cell temperature	155.5 K
Ambient diffraction temperature	155.5 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	0.0297
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
194155 (current)	2017-03-10	cif/7 Fixing some Z values and formulae.	7217794.cif
180508	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217794.cif
122296	2014-08-21	cif/ Adding structures of 7217794, 7217795 via cif-deposit CGI script.	7217794.cif