Short communicationX-ray crystal structure, dipole moment and theoretical molecular orbital study of the cognition activator dihydro-1H-pyrrolizine-3,5(2H, 6H)-dione (‘Rolziracetam (cas 18356-28-0)’)Structure cristalline par diffraction des rayons X, moment électrique et étude théorique par la méthode des orbitales moléculaires du facteur d'acquisition de connaissances dioxo-3,5 pyrrolizidine (⪡rolziracétam⪢)

Add time:08/27/2019    Source:sciencedirect.com

Three-dimensional X-ray structure analysis of the cognition activator dihydro-1H-pyrrolizine-3,5(2H, 6H)- dione (‘Rolziracetam’) indicates that the molecule in the crystalline state is a diptych with a folding dihedral angle about the NC(8) bond axis of 167.7°, in which the five-membered rings exhibit an envelope form with C(1) 0.42 Å above the C(2) C(3) NC(8) plane, and C(7) 0.34 Å above the C(6) C(5) NC(8) plane (Fig. 2). Dipole moment analysis and molecular MNDO calculations gave information on the electronic structure of the isolated molecule.

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