Crystallography Open Database

Information card for entry 7217795

Preview

Coordinates	7217795.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acoronene
Formula	C15 H22 O2
Calculated formula	C15 H22 O2
SMILES	O=C1[C@@H]([C@@]2(CC(=O)C(=CC2)C)[C@@H](C)C1)C(C)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	8.5501 ± 0.0002 Å
b	6.4813 ± 0.0001 Å
c	12.5837 ± 0.0003 Å
α	90°
β	108.159 ± 0.002°
γ	90°
Cell volume	662.6 ± 0.03 Å³
Cell temperature	173.01 ± 0.18 K
Ambient diffraction temperature	173.01 ± 0.18 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	0.0256
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.063
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
180508 (current)	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.	7217795.cif
122296	2014-08-21	cif/ Adding structures of 7217794, 7217795 via cif-deposit CGI script.	7217795.cif