6533b836fe1ef96bd12a163f
RESEARCH PRODUCT
4-Benzoyl-3,4-dihydro-2 H -1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model
Emmanuel WengerChristian JelschJean Pierre JolyBenoit GuillotKrzysztof Ejsmontsubject
Quantitative Biology::Biomolecules010405 organic chemistryChemistryHydrogen bondStatistical indexIntermolecular forceGeneral MedicineCrystal structure010402 general chemistry01 natural sciencesGeneral Biochemistry Genetics and Molecular Biology3. Good health0104 chemical scienceschemistry.chemical_compoundCrystallographyAmideAtom[CHIM.CRIS]Chemical Sciences/CristallographyMoleculePhysics::Atomic PhysicsComputingMilieux_MISCELLANEOUSAtom modeldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-07-01 |