Crystallography Open Database

Information card for entry 2311292

Preview

Coordinates	2311292.cif
Original IUCr paper	HTML

Structure parameters

Common name	2,6-Dimethyl-4-pyridone hemihydrate
Chemical name	2,6-Dimethyl-1<i>H</i>-pyridin-4-one hemihydrate
Formula	C7 H10 N O1.5
Calculated formula	C7 H10 N O1.5
SMILES	O=C1C=C(NC(C)=C1)C.O
Title of publication	Crystal structure of 2,6-dimethyl-4-pyridone hemihydrate.
Authors of publication	Nguyen, Dalena M.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 8
Pages of publication	o533
a	12.4859 ± 0.0017 Å
b	14.3697 ± 0.0019 Å
c	7.732 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1387.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
245764 (current)	2019-12-25	cif/ Adding structures of 2311292 via cif-deposit CGI script.	2311292.cif