Crystallography Open Database

Information card for entry 7217194

Preview

Coordinates	7217194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br N O4
Calculated formula	C14 H14 Br N O4
SMILES	Brc1ccc(NC(=O)OCC[C@@H]2C(=C)C(=O)OC2)cc1
Title of publication	Winolides A-C, bioactive sesquiterpene lactones with unusual 5,6-secoeudesmane frameworks from Inula wissmanniana
Authors of publication	Cheng, Xiangrong; Shao, Wen-Hao; Zhang, Shoude; Wang, Guowei; Shan, Lei; Shen, Yunheng; Sun, Qingyan; Jin, Huizi; Zhang, Weidong
Journal of publication	RSC Advances
Year of publication	2014
a	6.2368 ± 0.0015 Å
b	19.469 ± 0.005 Å
c	11.972 ± 0.003 Å
α	90°
β	104.381 ± 0.004°
γ	90°
Cell volume	1408.1 ± 0.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0915
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180502 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217194.cif
120672	2014-07-23	cif/ Adding structures of 7217193, 7217194 via cif-deposit CGI script.	7217194.cif