Crystal and molecular structure of 1-benzylphosphole by X-ray analysis

Abstract

Molecular dimensions for the title compound have been established by single-crystal X-ray analysis from photographic data. Crystals are orthorhombic, space group Pbca with a= 17·62(2), b= 14·60(2), c= 7·67(1)Å, Z= 8. The structure was solved by the heavy-atom method and refined by full-matiix least-squares calculations to R 0·073 over 1351 independent observed reflexions. Comparison of the molecular dimensions with those of other heteroaromatic compounds is made. The phospholering has a non-planar geometry, and the mean P–C(phosphole) length of 1·783(5)Å is consistent with the interpretation that some electron delocalisation is present in the ring.