4-Amino-6-phenyl-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4 H)-one

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/S1600536806020770
Compound Class:organic
Date Recorded:2006-05-02

Contact Author: Ray J. Butcher
e-mail: raymond.butcher@nrl.navy.mil

Data collection parameters
Chemical formula sum C 9H 8N 4OS
Chemical formula moiety C 9H 8N 4OS
Crystal system Triclinic
Space group H-M P -1
Space group Hall
Data collection temperature 273.0

Refinement results
R Factor (Obs) 0.0488
R Factor (All) 0.074
Weighted R Factor (Obs) 0.1287
Weighted R Factor (All) 0.1427

Available Resources

Crystal Components
Moieties

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

Validation
CheckCIF

Images
Ellipsoid

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InChI:

InChI=1/2C9H8N4OS/c2*10- 13- 8(14)7(11- 12- 9(13)15)6- 4- 2- 1- 3- 5- 6/h2*1- 5H,10H2,(H,12,15)

SMILES:

[H]C=1C([H]) =C([H]) C(=C([H]) C=1([H]) ) C2=NN([H]) C(N(C2(=O) ) N([H]) [H]) =S.[H]C=1C([H]) =C([H]) C(=C([H]) C=1([H]) ) C2=NN([H]) C(N(C2(=O) ) N([H]) [H]) =S