Crystallography Open Database

Information card for entry 1513754

Preview

Coordinates	1513754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N3 O4
Calculated formula	C21 H22 N3 O4
SMILES	c1(ccc2c(c1)ccc(c2)[C@H](C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)OC)C)OC
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	7.5041 ± 0.0004 Å
b	5.1979 ± 0.0003 Å
c	24.164 ± 0.0013 Å
α	90°
β	92.664 ± 0.003°
γ	90°
Cell volume	941.51 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.051
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1513754.cif
105761	2014-03-12	cif/ Adding structures of 1513749, 1513750, 1513751, 1513752, 1513753, 1513754 via cif-deposit CGI script.	1513754.cif