Crystallography Open Database

Information card for entry 1543833

Preview

Coordinates	1543833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 O18
Calculated formula	C39 H42 O18
SMILES	O(c1cc2c(cc1OCC(=O)OC)Cc1cc(OCC(=O)OC)c(OCC(=O)OC)cc1Cc1cc(OCC(=O)OC)c(OCC(=O)OC)cc1C2)CC(=O)OC
Title of publication	A Water-Soluble Cyclotriveratrylene-Based Supra-amphiphile: Synthesis, pH-Responsive Self-Assembly in Water, and Its Application in Controlled Drug Release.
Authors of publication	Xia, Danyu; Li, Yang; Jie, Kecheng; Shi, Bingbing; Yao, Yong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2910 - 2913
a	39.372 ± 0.002 Å
b	8.0823 ± 0.0002 Å
c	27.4716 ± 0.0014 Å
α	90°
β	121.374 ± 0.007°
γ	90°
Cell volume	7463.7 ± 0.8 Å³
Cell temperature	171.8 K
Ambient diffraction temperature	171.8 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184916 (current)	2016-08-05	cif/ Adding structures of 1543833 via cif-deposit CGI script.	1543833.cif