Crystallography Open Database

Information card for entry 1517266

Preview

Coordinates	1517266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H87 N O14
Calculated formula	C65 H87 N O14
SMILES	O[C@H]1C[C@@H](O)C(=C)[C@@H]2C[C@H]3[C@H](OC(=O)[C@@]43[C@]3(C[C@H](C5=C3C[C@H]3[C@@H](OC(=O)C3=C)C[C@@H]5C)C4)C)C[C@@]12C.CC#N.CC(=O)C.O
Title of publication	Carpedilactones A-D, Four New Isomeric Sesquiterpene Lactone Dimers with Potent Cytotoxicity from Carpesium faberi.
Authors of publication	Yang, Yong-Xun; Shan, Lei; Liu, Qing-Xin; Shen, Yun-Heng; Zhang, Jian-Ping; Ye, Ji; Xu, Xi-Ke; Li, Hui-Liang; Zhang, Wei-Dong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4216 - 4219
a	11.0003 ± 0.0002 Å
b	11.3149 ± 0.0002 Å
c	11.9224 ± 0.0002 Å
α	88.459 ± 0.001°
β	75.604 ± 0.001°
γ	82.956 ± 0.001°
Cell volume	1426.49 ± 0.04 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	1517266.cif
123114	2014-09-06	cif/ Updating files of 1517265, 1517266, 1517267, 1517268 Original log message: Adding full bibliography for 1517265--1517268.cif.	1517266.cif
121034	2014-08-01	cif/ Adding structures of 1517266 via cif-deposit CGI script.	1517266.cif