Crystallography Open Database

Information card for entry 1516010

Preview

Coordinates	1516010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 O3
Calculated formula	C15 H21 O3
SMILES	O=C1C=C2[C@@H](CC[C@H]3[C@]2(O)[C@H](OC3(C)C)[C@@H]1C)C
Title of publication	Sesquiterpenes and alkaloids from the roots of Alangium chinense.
Authors of publication	Zhang, Yan; Liu, Yun-Bao; Li, Yong; Ma, Shuang-Gang; Li, Li; Qu, Jing; Zhang, Dan; Chen, Xiao-Guang; Jiang, Jian-Dong; Yu, Shi-Shan
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	6
Pages of publication	1058 - 1063
a	9.003 ± 0.003 Å
b	8.28 ± 0.005 Å
c	18.182 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1355.4 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0516
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516010.cif
113214	2014-05-08	cif/ Adding structures of 1516010 via cif-deposit CGI script.	1516010.cif