Solid-state structure and conformation of (Z)-2-(phenylbenzylidene)-3-quinuclidinone,an intermediate in the synthesis of quinuclidine derivatives |
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| Authors: | Antonello Santini Carlo Pedone Ettore Benedetti Carlo Silipo Antonio Vittoria Giuseppe Caliendo Giovanni Greco |
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| Institution: | (1) Istituto di Industrie Agrarie, Università di Napoli  Federico II , Portici (Napoli), Italia;(2) Centro di Biocristallografia C.N.R., C.I.R.P.E.B., Dipartimento di Chimica, Università di Napoli Federico II, Via Mexxocannone, 4, 80134 Napoli, Italia;(3) Dipartimento di Chimica Farmaceutica, Università di Napoli Federico II, Via D. Montesano, 49, 80131 Napoli, Italia |
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| Abstract: | (Z)-2-(2-phenylbenzylidene)-3-quinuclidinone, C20H19NO,M
r
=300.47D crystallizes in the monoclinicP21/c space group witha = 6.9809(2) Å,b=19.0523(2) Å,c = 11.7733(1) Å, =100.92(2)°,V=1537.5(3) Å3,Z=4,D
c
= 1.298 g/cm3,D
x
=1.29 g/cm3 (flotation). Diffractometric data, using CuK radiation, =1.54178 Å, were collected on plate-like crystals. The structure, solved by direct methods was refined to a final R value of 0.037 for the 2645 observed reflections withF
o
>3.0 (F
o
). The molecule shows a trans conformation around the double bond. The quinuclidine and the diphenyl moieties present deformations in their geometric and conformational parameters due to the need of releasing intramolecular strains and/or nonbonded interactions. |
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| Keywords: | Solid-state structure quinuclidine X-ray diffraction conformation |
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