Crystallography Open Database

Information card for entry 7219080

7219079 << 7219080 >> 7219081

Preview

Coordinates	7219080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 O2
Calculated formula	C28 H42 O2
SMILES	O1[C@@H]2CCC(=C[C@H]3[C@@H](CC[C@@]12C)C3(C)C)[C@@H]1CCC(=O)[C@H]2[C@H]3[C@@H](CC[C@@]12C)C3(C)C
Title of publication	Valeriadimers A-C, three sesquiterpenoid dimers from Valeriana officinalis var. latifolia
Authors of publication	Han, Zhu-zhen; Ye, Ji; Liu, Qing-Xin; Shen, Yunheng; yue, rongcai; Li, Hui-Liang; Zhang, Weidong
Journal of publication	RSC Adv.
Year of publication	2014
a	8.5312 ± 0.0002 Å
b	11.5963 ± 0.0002 Å
c	24.0459 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2378.87 ± 0.09 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	0.0353
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
180521 (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 7/21/90.	7219080.cif
128774	2014-12-16	cif/ Adding structures of 7219080, 7219081 via cif-deposit CGI script.	7219080.cif