Crystallography Open Database

Information card for entry 2238639

Preview

Coordinates	2238639.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Hydroxy-6-methylpyridin-2(1<i>H</i>)-one
Formula	C6 H7 N O2
Calculated formula	C6 H7 N O2
SMILES	O=c1[nH]c(cc(O)c1)C
Title of publication	4-Hydroxy-6-methylpyridin-2(1<i>H</i>)-one
Authors of publication	Reyes, Héctor; Aguirre, Gerardo; Chávez, Daniel
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1534
a	4.7082 ± 0.0005 Å
b	12.2988 ± 0.0008 Å
c	10.0418 ± 0.0007 Å
α	90°
β	91.303 ± 0.007°
γ	90°
Cell volume	581.32 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0723
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238639.cif
89581	2013-11-06	cif/ Adding structures of 2238639 via cif-deposit CGI script.	2238639.cif