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The syntheses and crystal structures of a series of 6-(substituted-phenyl) fulvenes are reported. In three instances the molecular structures determined by X-Ray crystallography were compared to the results of DFT calculations. In these cases only minor differences were found between the optimised DFT calculation and the molecule found in the crystal structure. This is of particular interest in the case of 6-( p -[ N -acetyl]aminophenyl)fulvene which shows intermolecular hydrogen bonding.

Structures of 6-(substituted-phenyl)fulvenes