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

Article (via DOI): 10.1107/S0108768107010579
Compound Class:organic
Date Recorded:2006-10-04

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Data collection parameters

Chemical formula sumC20H22O4
Chemical formula moiety(C10H12O2)(C10H12O2)
Crystal systemmonoclinic
Space group H-MC 1 2 1
Space group Hall
Data collection temperature90.0

Refinement results

R Factor (Obs)0.0793
R Factor (All)0.0816
Weighted R Factor (Obs)0.2273
Weighted R Factor (All)0.2292

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.

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b:


c:


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InChI:

InChI=1/2C10H11O2/c2*11-9-5-7-3-1-2-4-8(7)6-10(9)12/h2*1-4,9-11H,5-6H2/q2*-1/t9-,10+;9-,10-/m01/s1

SMILES:

[H]OC2([H])(C([H])([H])C=1C([H])=C([H])C([H])=C([H])C=1C([H])([H])C2([H])([O-])).[H]OC2([H])(C([H])([H])C=1C([H])=C([H])C([H])=C([H])C=1C([H])([H])C2([H])([O-]))