Crystallography Open Database

Information card for entry 1513800

Preview

Coordinates	1513800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O4
Calculated formula	C20 H18 N2 O4
SMILES	n1c(/C=N/c2c(O)cccc2)ccc2c1c(OCC(=O)OCC)ccc2
Title of publication	Naked-eye detection of c1-c4 alcohols based on ground-state intramolecular proton transfer.
Authors of publication	Li, Zhanxian; Liu, Xingjiang; Zhao, Wanying; Wang, Sheng; Zhou, Wan; Wei, Liuhe; Yu, Mingming
Journal of publication	Analytical chemistry
Year of publication	2014
Journal volume	86
Journal issue	5
Pages of publication	2521 - 2525
a	17.9227 ± 0.0013 Å
b	5.0106 ± 0.0003 Å
c	20.9309 ± 0.0016 Å
α	90°
β	114.168 ± 0.009°
γ	90°
Cell volume	1714.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1035
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1513800.cif
106194	2014-03-15	cif/ Adding structures of 1513800 via cif-deposit CGI script.	1513800.cif