Sample Originator: Ian Collinsa.

Data Collection: Peter N. Hortonb

Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.

Institute of Cancer Researcha
University of Southamptonb



Identification Number:10.5258/ecrystals/439
Controlled Keywords:organic compounds, heterocycles
Date Created:20 October 2007
Deposited On:14 Jul 2008 22:18
Deposited By:Dr Peter N Horton

Data collection parameters

Chemical formulaC14 H14 N4 O3 S
Crystal morphologyBlock
Crystal systemtriclinic
Space group symbolP-1
Cell length a6.6318(3)
Cell length b9.4254(4)
Cell length c12.0872(4)
Cell angle alpha112.574(2)
Cell angle beta90.804(2)
Cell angle gamma96.144(2)
Data collection temperature120(2)

Refinement results

Solution figure of merit0.0585
R Factor (Obs)0.0572
R Factor (All)0.0785
Weighted R Factor (Obs)0.1083
Weighted R Factor (All)0.1203

Citation: Collins, Ian and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/439)
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