Interactions between Functional Groups. Part I. Crystal Structure of 2-Phenylethynyl-N,N-dimthlaniline at 98 K: A Remarkably Short CH … C Distance
✍ Scribed by John D. Wallis; Jack D. Dunitz
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- German
- Weight
- 429 KB
- Volume
- 67
- Category
- Article
- ISSN
- 0018-019X
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✦ Synopsis
In the crystal structure of the title compound at 98 K the dimethylamino group has pyramidal geometry. The nitrogen lone pair is not directed towards the triple bond; instead, one N-CH, bond lies almost in the plane of the disubstituted ring, directed away from the triple bond, while the other N-CH, bond and the lone pair are directed to opposite sides of the plane, nearer to the acetylene. There is a remarkably short intramolecular contact (2.39 I%) between a methyl Hand an acetylenic C-atom. The Tuft 0, parameter of the arylethynyl substituent appears to be similar to that of a carboxylic ester, judging from the bond-angle deformation at the @so-C-atom.
') For tetrafluoroterephthalonitrile (data extending to sinB/h = l.lS8,-') the corresponding error for the C=N bond amounts to about 0.01 8, when only reflections out to sine/h = 0.65 A-' are used in the refinement [5].