Crystallography Open Database

Information card for entry 7216064

Preview

Coordinates	7216064.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-Oxauracil monohydrate
Chemical name	3-Oxauracil monohydrate
Formula	C4 H5 N O4
Calculated formula	C4 H5 N O4
SMILES	C1(=O)NC=CC(=O)O1.O
Title of publication	Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil—an informal blind test
Authors of publication	Copley, Royston C. B.; Deprez, Lucie S.; Lewis, Thomas C.; Price, Sarah L.
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	69
Pages of publication	421
a	14.4737 ± 0.0003 Å
b	6.003 ± 0.0001 Å
c	6.3626 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	552.818 ± 0.017 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180491 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/60.	7216064.cif
114329	2014-05-23	cif/ Adding structures of 7216063, 7216064, 7216065 via cif-deposit CGI script.	7216064.cif