Crystallography Open Database

Information card for entry 4508717

Preview

Coordinates	4508717.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3-Hydroxy-2-methylpyridine-N-oxide
Chemical name	3-Hydroxy-2-methylpyridine-N-oxide
Formula	C6 H7 N O2
Calculated formula	C6 H7 N O2
SMILES	n1(=O)c(c(O)ccc1)C
Title of publication	Using Halogen···Halogen Interactions to Direct Noncentrosymmetric Crystal Packing in Dipolar Organic Molecules
Authors of publication	Saha, Binoy K.; Nangia, Ashwini; Nicoud, Jean-François
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1278
a	4.6258 ± 0.0009 Å
b	10.3353 ± 0.0019 Å
c	12.677 ± 0.002 Å
α	90°
β	99.27 ± 0.003°
γ	90°
Cell volume	598.16 ± 0.19 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179623 (current)	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 4/50/87.	4508717.cif
96883	2014-01-29	cif/ Adding structures of 4508717 via cif-deposit CGI script.	4508717.cif