Crystallography Open Database

Information card for entry 4505326

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Structure parameters

Formula	C4 H4 N2 O3
Calculated formula	C4 H4 N2 O3
SMILES	C1(=O)NC(=O)CC(=O)N1
Title of publication	An Experimental and Theoretical Search for Polymorphs of Barbituric Acid: The Challenges of Even Limited Conformational Flexibility
Authors of publication	Lewis, Thomas C.; Tocher, Derek A.; Price, Sarah L.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	5
Pages of publication	979
a	6.7305 ± 0.0018 Å
b	14.029 ± 0.004 Å
c	6.2309 ± 0.0016 Å
α	90°
β	116.368 ± 0.004°
γ	90°
Cell volume	527.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4505326.cif
179588	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505326.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505326.cif
51388	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505326, 4505327, 4505328 via cif-deposit CGI script.	4505326.cif