4-Benzoyl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model.
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.
Ejsmont
Krzysztof
K
Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland.
Joly
Jean Pierre
JP
Wenger
Emmanuel
E
Guillot
Benoit
B
Jelsch
Christian
C