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

Article (via DOI): 10.1107/S0108768107014838
Compound Class:organic
Date Recorded:2007-01-31

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Data collection parameters

Chemical formula sumC5H13ClN2O2
Chemical formula moiety(C5H13N2O2)(Cl)
Crystal systemmonoclinic
Space group H-MP 1 21 1
Space group HallP2yb
Data collection temperature100.0

Refinement results

R Factor (Obs)0.0136
R Factor (All)0.0157
Weighted R Factor (Obs)
Weighted R Factor (All)0.0089

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/C5H12N2O2.C/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);/p+1/t4-;/m0./s1

SMILES:

C.[H]C([H])(C([H])([H])C([H])(C(=O)[O-])[N+]([H])([H])[H])C([H])([H])[N+]([H])([H])[H]