Crystallography Open Database

Information card for entry 1513753

Preview

Coordinates	1513753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 O4
Calculated formula	C21 H23 N3 O4
SMILES	COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](C)c1cc2ccc(OC)cc2cc1
Title of publication	Photooxygenation mechanisms in naproxen-amino acid linked systems.
Authors of publication	Vayá, Ignacio; Andreu, Inmaculada; Jiménez, M Consuelo; Miranda, Miguel A.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	2
Pages of publication	224 - 230
a	5.4293 ± 0.0004 Å
b	8.998 ± 0.0006 Å
c	39.35 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1922.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0617
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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.	1513753.cif
105761	2014-03-12	cif/ Adding structures of 1513749, 1513750, 1513751, 1513752, 1513753, 1513754 via cif-deposit CGI script.	1513753.cif