Crystallography Open Database

Information card for entry 7125698

Preview

Coordinates	7125698.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Guaianelactone A
Chemical name	(1S,3aR,4R,7R,8aS)-4-hydroxy-1,4-dimethyl-9-methyleneoctahydro-1H-3a,7-(epoxyethano)azulen-10-one
Formula	C15 H22 O3
Calculated formula	C15 H22 O3
Title of publication	Pseudoguaianelactones A-C: three unusual sesquiterpenoids from Lindera glauca with anti-inflammatory activities by inhibiting the LPS-induced expression of iNOS and COX-2.
Authors of publication	Ruan, Qing-Feng; Jiang, Shi-Qin; Zheng, Xiao-Yun; Tang, Yu-Qian; Yang, Bao; Yi, Tao; Jin, Jing; Cui, Hui; Zhao, Zhongxiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1517 - 1520
a	16.7954 ± 0.0001 Å
b	10.6132 ± 0.0001 Å
c	16.8783 ± 0.0001 Å
α	90°
β	119.057 ± 0.001°
γ	90°
Cell volume	2629.93 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0319
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248802 (current)	2020-03-05	cif/ Updating files of 7125698, 7125699 Original log message: Adding full bibliography for 7125698--7125699.cif.	7125698.cif
246289	2019-12-28	cif/ Adding structures of 7125698, 7125699 via cif-deposit CGI script.	7125698.cif