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N,N,N-Trimethylmethanaminium 2-(acetylamino)propanoate

Sample Originator: Emma Shepherda and Jeremy D. Kilburna.

Data Collection: Thomas Gelbricha

Structure Determination: Thomas Gelbricha and Michael B. Hursthousea.

University of Southamptona

(C5H8NO3)-(C4H12N)+

InChI=1/C5H9NO3.C4H12N/c1-3(5(8)9)6-4(2)7;1-5(2,3)4/h3H,1-2H3,(H,6,7)(H,8,9);1-4H3/t3-;/m1./s1

Identification Number:10.5258/ecrystals/405
Date Created:13 April 2000
Deposited On:18 Apr 2008 14:36
Deposited By:Dr Thomas Gelbrich

Data collection parameters

Chemical formulaC9 H20 N2 O3
Crystal morphology
Crystal systemorthorhombic
Space group symbolP21212
Cell length a18.5858(10)
Cell length b7.6490(3)
Cell length c8.0285(4)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma90.00
Data collection temperature150(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0385
R Factor (All)0.0520
Weighted R Factor (Obs)0.0920
Weighted R Factor (All)0.0970

Citation: Gelbrich, Thomas and Shepherd, Emma and Hursthouse, Michael B. and Kilburn, Jeremy D. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/405)
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Available Files

Final Result

00sot030.cif12k
00sot030.cml4k

Validation

00sot030_checkcif.htm8k

Refinement

s92.res6k

Processing

00sot030.htm4k
s92.hkl231k

Other Files

00sot030.inchi2k
00sot030.mol3k
00sot030_ellipsoid.gif18k
Scheme.skc1k
checkcif.pdf38k

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