title: 4-Benzoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model.
abstract: The structural model for the title compound, C(16)H(12)N(2)O(2), was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvements of crystallographic statistical indices when compared with a conventional spherical neutral-atom refinement. The title compound adopts a half-chair conformation. The amide N atom lies almost in the plane defined by the three neighbouring C atoms. In the crystal structure, molecules are linked by weak intermolecular C-H...O and C-H...pi hydrogen bonds.
authors: Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
authors: Krzysztof
authors: K
authors: Ejsmont
authors: Jean Pierre
authors: JP
authors: Joly
authors: Emmanuel
authors: E
authors: Wenger
authors: Benoit
authors: B
authors: Guillot
authors: Christian
authors: C
authors: Jelsch