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N-[4-(1,4-Dihydro-pyrazin-2-ylsulfamoyl)-phenyl]-acetamide

Sample Originator: Terry L Threlfall, Simon J. Coles, Suzanna C Ward and Michael B. Hursthouse.

C12H12N4O3S

InChI=1/C12H12N4O3S.C12H10N4O3S/c2*1-9(17)15-10-2-4-11(5-3-10)20(18,19)16-12-8-13-6-7-14-12/h2-8,16H,1H3,(H,15,17);1-8,16H,(H,15,17)

Identification Number:10.5258/ecrystals/171
Controlled Keywords:Structural systematics, sulfonamides, sulfur drugs
Date Created:05 November 1999
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Data collection parameters

Chemical formulaC12 H12 N4 O3 S
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a8.422(2)
Cell length b11.734(2)
Cell length c14.333(3)
Cell angle alpha104.74(3)
Cell angle beta103.07(3)
Cell angle gamma99.03(3)
Data collection temperature150(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0422
R Factor (All)0.0551
Weighted R Factor (Obs)0.1075
Weighted R Factor (All)0.1162

Citation: Threlfall, Terry L and Coles, Simon J. and Ward, Suzanna C and Hursthouse, Michael B. (1999) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/171)
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Available Files

Final Result

99scw105.cif16k
99scw105.cml9k

Validation

99scw105_checkcif.htm10k

Refinement

99scw105.res8k
99scw105_xl.lst42k

Solution

99scw105.prp4k

Processing

99scw105.hkl476k

Other Files

99scw105.mol5k
99scw105_ellipsoid.gif18k

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