Crystallography Open Database

Information card for entry 1553314

Preview

Coordinates	1553314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O2
Calculated formula	C15 H24 O2
SMILES	O[C@H]1[C@@H]([C@@H]2C[C@H](C(=C)C)CC[C@@](O)(C2=C1)C)C
Title of publication	Absolute Configurations and Bioactivities of Guaiane-Type Sesquiterpenoids Isolated from Pogostemon cablin.
Authors of publication	Zhou, Qin-Mei; Chen, Ming-Hua; Li, Xiao-Hong; Peng, Cheng; Lin, Da-Sheng; Li, Xiao-Nian; He, Yang; Xiong, Liang
Journal of publication	Journal of natural products
Year of publication	2018
Journal volume	81
Journal issue	9
Pages of publication	1919 - 1927
a	5.8459 ± 0.0002 Å
b	7.8647 ± 0.0003 Å
c	14.9863 ± 0.0005 Å
α	90°
β	96.369 ± 0.001°
γ	90°
Cell volume	684.76 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0321
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
234092 (current)	2019-11-23	cif/ Adding structures of 1553314, 1553315, 1553316, 1553317 via cif-deposit CGI script.	1553314.cif