Ab initio structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data a combined use of X-ray, molecular and solid state DFT study

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Publisher: Acta Crystallographica
Journal: Section B
Year/Issue: 2007/03-00

Article (via DOI): 10.1107/S0108768107006568
Compound Class:organic
Date Recorded:2006-11-23

Contact Author: Lubomir Smrcok
e-mail: uachsmrk@savba.sk

Data collection parameters
Chemical formula sum C 13H 13NO 4
Chemical formula moiety C 13H 13NO 4
Crystal system Triclinic
Space group H-M P -1
Space group Hall -P 1
Data collection temperature 300.0

Refinement results
R Factor (Obs)
R Factor (All)
Weighted R Factor (Obs)
Weighted R Factor (All)

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/C13H13NO4/c1- 13(2)17- 11(15)10(12(16)18- 13)8- 14- 9- 6- 4- 3- 5- 7- 9/h3- 8,14H,1- 2H3

SMILES:

[H]C=1C([H]) =C([H]) C(=C([H]) C=1([H]) ) N([H]) C([H]) =C2C(=O) OC(OC2(=O) ) (C([H]) ([H]) [H]) C([H]) ([H]) [H]