5-Bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran

Abstract

Key indicatorsSingle-crystal X-ray study T = 120 K Mean (C-C) = 0.004 Å R factor = 0.041 wR factor = 0.079 Data-to-parameter ratio = 17.0For details of how these key indicators were automatically derived from the article, see

Generation of crystal structures using known crystal structures as analogues

“…Our method relies on the assumption that similarly shaped molecules pack in crystalline lattices in similar ways. For example, -hydroxy--methyl--phenylbutyramide (CSD entry CERNIW: Zukerman-Schpector et al, 1984) and its structural analogue 5-bromo-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran (CSD entry MEHJAL: Harrison et al, 2006), which is the 773rd ranked shape match, are structures that have both molecular shape similarity and crystal packing similarity. Chemically, these two molecules are quite distinct (Fig.…”