Ethyl (3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2006/07-00

Article (via DOI): 10.1107/S1600536806020253
Compound Class:organic
Date Recorded:2006-05-22

Contact Author: Dr Peter Healy
e-mail: p.healy@griffith.edu.au

Data collection parameters
Chemical formula sum C 9H 10N 2O 5
Chemical formula moiety C 9H 10N 2O 5
Crystal system Monoclinic
Space group H-M P 21/c
Space group Hall -P 2ybc
Data collection temperature 295.0

Refinement results
R Factor (Obs) 0.045
R Factor (All) 0.115
Weighted R Factor (Obs) 0.116
Weighted R Factor (All) 0.143

Available Resources

Crystal Components
Moieties

Result files
Raw CML
Complete CML
CIF ( cached / original)

Validation
CheckCIF

Images
Ellipsoid

Show no. of unit cells along axis:

a:


b:


c:


Enter Jmol script:

InChI:

InChI=1/2C9H10N2O5/c2*1- 2- 16- 8(12)6- 10- 5- 3- 4- 7(9(10)13)11(14)15/h2*3- 5H,2,6H2,1H3

SMILES:

[H]C=1C([H]) =C(C(=O) N(C=1([H]) ) C([H]) ([H]) C(=O) OC([H]) ([H]) C([H]) ([H]) [H]) [N+](=O) [O-].[H]C=1C([H]) =C(C(=O) N(C=1([H]) ) C([H]) ([H]) C(=O) OC([H]) ([H]) C([H]) ([H]) [H]) [N+](=O) [O-]