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5,17-bis((6-methyl-2-pyridyl)amido)-25,26,27,28-tetrakis(propoxy)calix(4)arene

Sample Originator: P. L. Lhotak, I. Stibor, Michael B. Hursthouse, Mark E. Light, I. Prokes, J. H. R. Tucker, M. Dudic and H. Miyaji.

C54H60N4O6

InChI=1/3C54H60N4O6/c3*1-7-23-61-49-37-17-13-18-38(49)28-42-32-46(54(60)58-48-22-12-16-36(6)56-48)34-44(52(42)64-26-10-4)30-40-20-14-19-39(50(40)62-24-8-2)29-43-33-45(31-41(27-37)51(43)63-25-9-3)53(59)57-47-21-11-15-35(5)55-47/h3*11-22,31-34H,7-10,23-30H2,1-6H3,(H,57,59)(H,58,60)

Identification Number:10.5258/ecrystals/67
Controlled Keywords:calix[4]arene, hydrogen bonding, host–guest chemistry, self-organization
Date Created:29 May 2001
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

Depositor Comments

Calix[4]arenes 1 and 2, functionalised on their upper rim with amidopyridine groups, have been synthesised. In the case of 1, a detailed binding study with a range of aliphatic and aromatic dicarboxylic acids has been carried out using 1H NMR spectroscopy. The binding affinities are largely dependent upon the length of the alkyl spacer group, with the highest binding constant observed for dodecanedioic acid. The X-ray crystal structures of 1 and 2 reveal chain structures formed through intermolecular hydrogen bonds between amidopyridine moieties.

Data collection parameters

Chemical formulaC54 H60 N4 O6
Crystal morphology
Crystal systemMonolcinic
Space group symbolP2/c
Cell length a24.7998(5)
Cell length b16.6806(3)
Cell length c24.9057(5)
Cell angle alpha90.00
Cell angle beta107.161(3)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0626
R Factor (All)0.1401
Weighted R Factor (Obs)0.1491
Weighted R Factor (All)0.1796

Citation: Lhotak, P. L. and Stibor, I. and Hursthouse, Michael B. and Light, Mark E. and Prokes, I. and Tucker, J. H. R. and Dudic, M. and Miyaji, H. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/67)
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Available Files

Final Result

01src497.CIF40k
01src497.cml45k

Validation

01src497_checkcif.htm11k

Refinement

01src497.RES28k
01src497_xl.lst131k

Solution

01src497.PRP6k

Processing

01SRC497.htm6k

Other Files

01SRC497.doc645k
01src497.mol26k
01src497.mol236k
01src497_ellipsoid.gif31k

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