Crystallography Open Database

Information card for entry 4036303

Preview

Coordinates	4036303.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Pyridinehydroxamic acid
Formula	C6 H8 N2 O3
Calculated formula	C6 H8 N2 O3
SMILES	ONC(=O)c1ncccc1.O
Title of publication	An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions.
Authors of publication	Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	19
Pages of publication	9518 - 9534
a	18.6391 ± 0.0016 Å
b	3.7176 ± 0.0003 Å
c	20.389 ± 0.0016 Å
α	90°
β	100.066 ± 0.004°
γ	90°
Cell volume	1391.1 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1593
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
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
234529 (current)	2019-11-23	cif/ Adding structures of 4036301, 4036302, 4036303, 4036304, 4036305, 4036306, 4036307, 4036308, 4036309, 4036310, 4036311 via cif-deposit CGI script.	4036303.cif