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t-Butyl-2-(t-butoxycarbonyl)imino-4-hydroxymethyl-4,5-dihydro-3H-imidazole-3-carboxylate

Sample Originator: Peter N. Horton, Michael B. Hursthouse, A. L. Winters, R. Nash, A. J. Thornhill, L. M. Hall, M. Dennis, P. J. Murphy and Mark E. Light.

C14H25N3O5

InChI=1/2C14H24N3O5/c2*1-13(2,3)21-11(19)16-10-15-7-9(8-18)17(10)12(20)22-14(4,5)6/h2*9,18H,7-8H2,1-6H3/b2*16-10+/t2*9-/m10/s1

Identification Number:10.5258/ecrystals/36
Controlled Keywords:guanidines, epoxides, iodocyclisations, -galactosidase inhibition
Date Created:22 March 2002
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Depositor Comments

The synthesis of a range of cyclic guanidines via intramolecular ring opening of epoxides or iodocyclisation is reported. A preliminary investigation of the glycosidase inhibitory activity of these substances is also discussed.CCDC 190508

Data collection parameters

Chemical formulaC14 H24 N3 O5
Crystal morphology
Crystal systemMonoclinic
Space group symbolP21/c
Cell length a19.380(2)
Cell length b13.2761(11)
Cell length c13.0097(11)
Cell angle alpha90.00
Cell angle beta91.600(3)
Cell angle gamma90.00
Data collection temperature293(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0849
R Factor (All)0.1774
Weighted R Factor (Obs)0.2158
Weighted R Factor (All)0.2612

Citation: Horton, Peter N. and Hursthouse, Michael B. and Winters, A. L. and Nash, R. and Thornhill, A. J. and Hall, L. M. and Dennis, M. and Murphy, P. J. and Light, Mark E. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/36)
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Available Files

Final Result

02src141.cif18k
02src141.cml12k

Validation

02src141_checkcif.htm11k

Refinement

02src141.RES12k

Solution

02src141.prp5k

Processing

02src141.hkl512k
02src141.htm5k

Other Files

02src141.LST60k
02src141.doc145k
02src141.mol7k
02src141_ellipsoid.gif26k

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