Zum Konformationsverhalten substituierter Benzoesäurephenylester ‐ Molekül‐ und Kristallstruktur der nematogenen Verbindung 4‐n‐Pentoxybenzoesäure‐4′‐(ß‐cyanethyl)‐phenylester
1983; Wiley; Volume: 325; Issue: 5 Linguagem: Inglês
10.1002/prac.19833250508
ISSN0021-8383
AutoresUte Baumeister, Wolfgang Brandt, H. Hartung, Mariusz Jaskólski,
Tópico(s)Polyoxometalates: Synthesis and Applications
ResumoOn the Conformational Behaviour of Substituted Phenylbenzoates ‐ Molecular and Crystal Structure of the Nematogenic Compound 4′‐(ß‐Cyanoethyl)‐phenyl‐4‐n‐pentoxybenzoate The title compound crystallizes in the monoclinic space group P2 1 /n with a = 1567.6(2) pm, b = 915.5(1) pm, c = 1459.1(1) pm, β = 115.30(1)°, and four molecules per unit cell. The structure has been solved by direct methods and refined to R = 0.104. The molecules adopt a markedly stretched form and show a parallel arrangement of their long axes in the crystal lattice. The molecular and crystal structure is discussed in relation to the mesomorphic behaviour of the compound. A theoretical conformational analysis has been performed for the isolated phenylbenzoate molecule using the EPEN/2 method, its results are compared with the experimental torsion angles in a series of substituted phenylbenzoates.
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