Crystallography Open Database

Information card for entry 7218965

Preview

Coordinates	7218965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 O7
Calculated formula	C28 H36 O7
SMILES	O1c2c(ccc(c2)C)[C@@]2([C@@H]1O)C[C@@H]1[C@H](OC(=O)C)[C@]32C(=C1C)C[C@H]1[C@@H](OC(=O)[C@H]1C)C[C@@H]3C.CO
Title of publication	One new unusual sesterterpenoid and four new sesquiterpene dimers from Inula britannica
Authors of publication	Zhang, Xufeng; Ren, Jie; Cheng, Xiangrong; Jin, Huizi; Zhang, Weidong
Journal of publication	RSC Adv.
Year of publication	2014
a	8.7072 ± 0.0002 Å
b	16.5203 ± 0.0004 Å
c	17.3249 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2492.11 ± 0.1 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0456
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1292
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
180520 (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 7/21/89.	7218965.cif
128004	2014-11-29	cif/ Adding structures of 7218965 via cif-deposit CGI script.	7218965.cif