Crystallography Open Database

Information card for entry 8103255

Preview

Coordinates	8103255.cif
External links	PubChem

Structure parameters

Common name	2-picolyl-<i>N</i>-oxide
Chemical name	2-methyl-pyridine-<i>N</i>-oxide
Formula	C6 H7 N O
Calculated formula	C6 H7 N O
SMILES	O=n1c(cccc1)C
Title of publication	Crystal structure of 2-methyl-pyridine-N-oxide, C6H7NO
Authors of publication	Richard Betz; Thomas Gerber; Henk Schalekamp
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	603
a	5.7327 ± 0.0006 Å
b	13.3469 ± 0.0014 Å
c	14.593 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1116.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103255.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103255.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103255.cif
32597	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103255 via cif-deposit CGI script.	8103255.cif