0000000000413682

AUTHOR

Jean Pierre Joly

showing 2 related works from this author

(2S,3S)-2-(N,N-dibenzylamino)butane-1,3-diol refined using a multipolar atom model.

2008

The crystal structure of the title compound, C18H23NO2, was determined using the experimental library multipolar atom model. The refinement showed a significant improvement of crystallographic statistical indices when compared with a conventional spherical neutral atom refinement.

Models MolecularBenzylaminesEnergetic neutral atomMolecular Structure010405 organic chemistryChemistryStatistical indexDiolButaneGeneral MedicineCrystal structure010402 general chemistryCrystallography X-Ray01 natural sciencesGeneral Biochemistry Genetics and Molecular Biology3. Good health0104 chemical sciencesCrystallographychemistry.chemical_compound[CHIM.CRIS]Chemical Sciences/Cristallography[CHIM]Chemical SciencesButylene GlycolsComputingMilieux_MISCELLANEOUSAtom modelActa crystallographica. Section C, Crystal structure communications
researchProduct

4-Benzoyl-3,4-dihydro-2 H -1,4-benzoxazine-2-carbonitrile: refinement using a multipolar atom model

2009

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.

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 model
researchProduct