rac-(3 E,3a R,6a R)-3-(Hydroxymethylene)-3,3a,6,6a- tetrahydro-2 H-cyclopenta[ b]furan-2-one

This material is Open Knowlege

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Publisher: Acta Crystallographica
Journal: Section E
Year/Issue: 2007/04-00

Article (via DOI): 10.1107/S1600536807009300
Compound Class:organic
Date Recorded:2007-02-21

Contact Author: Christian Peifer
e-mail: christian.peifer@uni-tuebingen.de

Data collection parameters
Chemical formula sum C 8H 8O 3
Chemical formula moiety C 8H 8O 3
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) 0.0563
R Factor (All) 0.0776
Weighted R Factor (Obs)
Weighted R Factor (All) 0.1746

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=1/2C8H8O3/c2*9- 4- 6- 5- 2- 1- 3- 7(5)11- 8(6)10/h2*1- 2,4- 5,7,9H,3H2/b2*6- 4+/t2*5- ,7- /m10/s1

SMILES:

[H]OC([H]) =C1C(=O) OC2([H]) (C([H]) ([H]) C([H]) =C([H]) C12([H]) ) .[H]OC([H]) =C1C(=O) OC2([H]) (C([H]) ([H]) C([H]) =C([H]) C12([H]) )