Ethyl 2-acetonyl-3-(1 H-isochromen-1-yl)acrylate

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

Article (via DOI): 10.1107/S1600536806019751
Compound Class:organic
Date Recorded:2006-05-25

Contact Author: Dr. Lough, Alan J.
e-mail: alough@chem.utoronto.ca

Data collection parameters
Chemical formula sum C 17H 18O 4
Chemical formula moiety C 17H 18O 4
Crystal system Orthorhombic
Space group H-M P n a 21
Space group Hall P 2c -2n
Data collection temperature 150.0

Refinement results
R Factor (Obs) 0.0397
R Factor (All) 0.0505
Weighted R Factor (Obs) 0.0932
Weighted R Factor (All) 0.0992

Available Resources

Crystal Components
Moieties

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

Validation
CheckCIF

Images
Ellipsoid

The structure displayed is the major occupied structure from the crystal.

Show no. of unit cells along axis:

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b:


c:


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InChI:

InChI=1/C17H18O4/c1- 3- 20- 17(19)14(10- 12(2)18)11- 16- 15- 7- 5- 4- 6- 13(15)8- 9- 21- 16/h4- 9,11,16H,3,10H2,1- 2H3/b14- 11+/t16- /m0/s1

SMILES:

[H]C=1O[C@]([H]) (C2=C([H]) C([H]) =C([H]) C([H]) =C2(C=1([H]) ) ) C([H]) =C(C(=O) OC([H]) ([H]) C([H]) ([H]) [H]) C([H]) ([H]) C(=O) C([H]) ([H]) [H]