Crystallography Open Database

Information card for entry 1513752

Preview

Coordinates	1513752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N O6
Calculated formula	C24 H27 N O6
SMILES	c1(cc2ccc(cc2cc1)OC)[C@@H](C)C(=O)N[C@H](C(=O)OC)Cc1ccc(cc1)O.O
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	4.9526 ± 0.0003 Å
b	10.2028 ± 0.0006 Å
c	10.7011 ± 0.0007 Å
α	92.352 ± 0.004°
β	94.615 ± 0.004°
γ	96.777 ± 0.004°
Cell volume	534.51 ± 0.06 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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.	1513752.cif
105761	2014-03-12	cif/ Adding structures of 1513749, 1513750, 1513751, 1513752, 1513753, 1513754 via cif-deposit CGI script.	1513752.cif