Crystallography Open Database

Information card for entry 8107097

Preview

Coordinates	8107097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H19 N3 O3
Calculated formula	C10 H19 N3 O3
SMILES	O=C1N(C(=O)N(C([O-])=C1)C)C.[NH2+](CC)CC
Title of publication	Crystal structure of diethylammonium 1,3-dimethyl-2,4,6-trioxohexahydropyrimidin-5-ide, C10H19N3O3
Authors of publication	Barakat, Assem; Ghabbour, Hazem A.; Al-Majid, Abdullah Mohammed; Islam, Mohammad Shahidul; Shaik, Mohammed Rafi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1063 - 1064
a	4.4714 ± 0.0002 Å
b	17.869 ± 0.0007 Å
c	14.6323 ± 0.0006 Å
α	90°
β	95.272 ± 0.001°
γ	90°
Cell volume	1164.17 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
282765 (current)	2023-04-20	cif/ Adding structures of 8107097 via cif-deposit CGI script.	8107097.cif