Crystallography Open Database

Information card for entry 1520672

1520671 << 1520672 >> 1520673

Preview

Coordinates	1520672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 O3
Calculated formula	C11 H14 O3
SMILES	O=C1O[C@@H]2[C@H](C=CC(=O)[C@H](C2)C)[C@H]1C
Title of publication	Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum.
Authors of publication	Shi, Yu-Sheng; Liu, Yun-Bao; Ma, Shuang-Gang; Li, Yong; Qu, Jing; Li, Li; Yuan, Shao-Peng; Hou, Qi; Li, Yu-Huan; Jiang, Jian-Dong; Yu, Shi-Shan
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	7
Pages of publication	1526 - 1535
a	6.1491 ± 0.0005 Å
b	8.0979 ± 0.0005 Å
c	20.2092 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1006.31 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0479
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
154671 (current)	2015-09-06	cif/ Updating files of 1520671, 1520672 Original log message: Adding full bibliography for 1520671--1520672.cif.	1520672.cif
139652	2015-06-26	cif/ Adding structures of 1520672 via cif-deposit CGI script.	1520672.cif