2,3-Methylenedioxybenzoic acid

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/S1600536806019933
Compound Class:organic
Date Recorded:2006-05-03

Contact Author: Saqib Ali
e-mail: drsa54@yahoo.com

Data collection parameters
Chemical formula sum C 8H 6O 4
Chemical formula moiety C 8H 6O 4
Crystal system monoclinic
Space group H-M P 21/c
Space group Hall -P 2ybc
Data collection temperature 173.0

Refinement results
R Factor (Obs) 0.0628
R Factor (All) 0.0806
Weighted R Factor (Obs) 0.1595
Weighted R Factor (All) 0.176

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/C8H6O4/c9- 8(10)5- 2- 1- 3- 6- 7(5)12- 4- 11- 6/h1- 3H,4H2,(H,9,10)

SMILES:

[H]OC(=O) C=2C([H]) =C([H]) C([H]) =C1OC([H]) ([H]) OC1=2