4-Diphenylmethoxyphthalonitrile

Abstract

Key indicatorsSingle-crystal X-ray study T = 293 K Mean '(C±C) = 0.003 A Ê R factor = 0.043 wR factor = 0.095 Data-to-parameter ratio = 14.6For details of how these key indicators were automatically derived from the article, see

Experimental and Ab Initio Computational Studies on 4-(Benzhydryloxy)phthalonitrile

“…The dihedral angles between ring A(C1-C6), ring B(C7-C12), and ring C(C14-C19) with two cyano groups are 77.76(5) (A=B), 8.88(6) (A=C), and 76.11(5) (B=C), respectively. The cyano bond distances, 1.137(2) Å and 1.138(2) Å , for C20N1 and C21N2 agree well with literature values [8,15]. The C-CN angles are almost linear and also show good agreement with literatue values [8,16].…”

“…Analysis of the crystal packing of the title compound and reported structure [8] shows significant differences. The reported structure is stabilized by p-p stacking interactions [8].…”

“…The reported structure is stabilized by p-p stacking interactions [8]. The title compound has both C-H .…”

“…We report the molecular and crystal structure of 4-(benzhydryloxy)phthalonitrile, determined by 1 H-nuclear magnetic resonance (NMR), IR, and X-ray studies, together with related theoretical calculations. The title compound has a different space group, P2 1 =c, than a reported space group, P2 1 =n [8]. We performed X-ray crystallographic analysis of the title compound.…”