Crystal Structure and Conformation of a Piperidine-Containing Thiosemicarbazone Derivative.
In: Molecular Crystals & Liquid Crystals, Jg. 452 (2006-06-15), Heft 1, S. 93-101
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Zugriff:
Piperidine thiosemicarbazones have the ability to inhibit the enzyme ribonucleoside diphosphate reductase (RDR), which is essential in DNA synthesis. The present compound, t-3-methyl-r-2,c-6-diphenylpiperidin-4-one thiosemicarbazone (MDPTAN), was prepared using the Mannich reaction and crystallized with acetonitrile as solvent. The crystal data are C 38 H 44 N 8 S 2 · 2(C 2 H 3 N); M · W = 759.06, monoclinic, space group P2 1 /c, a = 16.324(4) Å, b = 15.179(4) Å, c = 17.650(5) Å, β = 104.98(5)°, V = 4225(2) Å 3 , Z = 4, D cal = 1.193 Mgm -3 , μ = 0.168 mm -1 , and λ (MoK α ) = 0.71073 Å. The structure was solved by direct methods and refined to final R-values of R = 0.089 and wR = 0.1962, respectively. The piperidine rings adopt chair conformations. The planar phenyl rings are oriented equatorially at 2,6-positions of the piperidine ring. The N-H···N and C-H···N types of intra- and intermolecular hydrogen bondings play a major role in stabilizing the molecules in the unit cell. The molecular packing can be viewed as chain of dimers held together by two N-H···S types of intermolecular hydrogen bond networks. C-H···π weak interactions also support the packing of the molecules in addition to van der Waals forces. [ABSTRACT FROM AUTHOR]
Titel: |
Crystal Structure and Conformation of a Piperidine-Containing Thiosemicarbazone Derivative.
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Autor/in / Beteiligte Person: | Sampath, N. ; Ponnuswamy, M. N. ; Nethaji, M. |
Zeitschrift: | Molecular Crystals & Liquid Crystals, Jg. 452 (2006-06-15), Heft 1, S. 93-101 |
Veröffentlichung: | 2006 |
Medientyp: | academicJournal |
ISSN: | 1542-1406 (print) |
DOI: | 10.1080/15421400500377206 |
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