6533b856fe1ef96bd12b2663

RESEARCH PRODUCT

5-(3,4-Dimethoxybenzyl)-7-isopropyl-1,3,5-triazepane-2,6-dione acetonitrile solvate refined using a multipolar atom model

Krzysztof EjsmontJoel BoeglinGilles GuichardClaude DidierjeanChristian Jelsch

subject

Models MolecularStereochemistryMolecular ConformationCrystal structure010402 general chemistryRing (chemistry)Crystallography X-Ray01 natural sciencesGeneral Biochemistry Genetics and Molecular Biologychemistry.chemical_compoundBenzyl Compounds[CHIM.CRIS]Chemical Sciences/CristallographyMoleculeAcetonitrileQuantitative Biology::Biomolecules010405 organic chemistryChemistryHydrogen bondIntermolecular forceGeneral MedicineAzepines0104 chemical sciencesCrystallographySolubilityDimerizationIsopropylAtom model

description

International audience; The crystal structure of the title compound, C16H23N3O4·CH3CN, was refined using a multipolar atom model transferred from an experimental electron-density database. The refinement showed some improvement in crystallographic statistical indices compared with the independent atom model. The triazepane ring adopts a twist-boat conformation. In the crystal structure, the mol­ecule forms inter­molecular contacts with 14 different neighbours. There are two N-H...O and one C-H...O inter­molecular hydrogen bond.

yearjournalcountryeditionlanguage
2010-01-01
10.1107/s0108270110016331https://hal.archives-ouvertes.fr/hal-01713017