Crystallography Open Database

Information card for entry 1516038

Preview

Coordinates	1516038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O3
Calculated formula	C19 H19 N O3
SMILES	c1c(OC)ccc2cc([C@H](C)C(=O)[O-])ccc12.[nH+]1ccccc1
Title of publication	Correlated theoretical, spectroscopic and X-ray crystallographic studies of a non-covalent molecularly imprinted polymerisation system.
Authors of publication	O'Mahony, John; Karlsson, Bjorn C. G.; Mizaikoff, Boris; Nicholls, Ian A.
Journal of publication	The Analyst
Year of publication	2007
Journal volume	132
Journal issue	11
Pages of publication	1161 - 1168
a	9.5594 ± 0.0012 Å
b	5.8786 ± 0.0007 Å
c	29.704 ± 0.004 Å
α	90°
β	96.345 ± 0.002°
γ	90°
Cell volume	1659 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1628
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1516038.cif
113354	2014-05-11	cif/ Adding structures of 1516038 via cif-deposit CGI script.	1516038.cif