Crystallography Open Database

Information card for entry 1503982

Preview

Coordinates	1503982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H10 N2 O2
Calculated formula	C5 H10 N2 O2
SMILES	C1(CC[C@H](CN=1=O)O)N
Title of publication	A cascade approach to cyclic aminonitrones: reaction discovery, mechanism, and scope.
Authors of publication	Sharma, Rojita; Bulger, Paul G.; McNevin, Michael; Dormer, Peter G.; Ball, Richard G.; Streckfuss, Eric; Cuff, James F.; Yin, Jingjun; Chen, Cheng-yi
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	15
Pages of publication	3194 - 3197
a	6.93904 ± 0.00015 Å
b	8.06968 ± 0.00017 Å
c	10.42331 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	583.66 ± 0.02 Å³
Cell temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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 1.	1503982.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503982.cif
39239	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503982, 1503983 via cif-deposit CGI script.	1503982.cif