| Popis: |
Single crystals of 2-phenyl-4H-3,1-benzoxazin-4-one,1,(a = 13.315 A, b = 3.912 A, c = 20.465 A, β = 94.93°, Z = 4, P21/n, R = 0.047) have been found to undergo hydrolysis at room temperature. Reacting single crystals were observed to react first at needle ends of crystals with the reaction proceeding along the b axis of the needle. The chemical mechanism and the reaction pathway in the solid is rationalized by chemical results (analysis of mass spectra resulting from 180 water experiments) and theoretical calculations based on the X-ray data. Evaluation of occupied and free-space in crystal 1 is obtained by the method of Gavezzotti. |
