Crystallography Open Database

Information card for entry 1520671

1520670 << 1520671 >> 1520672

Preview

Coordinates	1520671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 O3
Calculated formula	C15 H16 O3
SMILES	O=C1C2=C(C(=O)O[C@@H]2[C@H]2C(=C)[C@@H]3[C@@H](C3)[C@@]2(C1)C)C
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	9.6557 ± 0.0017 Å
b	9.6557 ± 0.0017 Å
c	26.319 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2453.8 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1520671.cif
139651	2015-06-26	cif/ Adding structures of 1520671 via cif-deposit CGI script.	1520671.cif