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ABSTRACT:
SUBMITTER: Bernes S
PROVIDER: S-EPMC3089063 | biostudies-literature | 2011 May
REPOSITORIES: biostudies-literature
Acta crystallographica. Section E, Structure reports online 20110429 Pt 5
In the title chiral aldimine, C(19)H(17)N, the azomethine group is not fully conjugated with the phenyl substituent: the dihedral angle between phenyl and C(*)-N=C mean planes is ϕ(3) = 23.0 (2)°. Compared with the earlier DFT-B3LYP/6-31 G(d) computations from the literature, the C=N-C(*)-C(naph-thyl) torsion angle, found at ϕ(2) = -118.0 (2)° in the X-ray structure, does not match the angle calculated for the potential minimum energy at ϕ(2) = 0°. However, this angle is close to the second pote ...[more]