Crystallography Open Database

Information card for entry 7219081

7219080 << 7219081 >> 7219082

Preview

Coordinates	7219081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 O6
Calculated formula	C30 H48 O6
SMILES	O[C@]1(CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@]2(O)C)C1(C)C)[C@H]1O[C@]2(CC[C@@H]3[C@@H]2[C@H]2[C@@H](CC[C@]3(O)C)C2(C)C)[C@@H](O1)O
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	9.0356 ± 0.0002 Å
b	14.7212 ± 0.0004 Å
c	20.2608 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2694.99 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.027
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7219081.cif
128774	2014-12-16	cif/ Adding structures of 7219080, 7219081 via cif-deposit CGI script.	7219081.cif