| Autor: |
Paixão JA; CEMDRX, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal., Ramos Silva M, Matos Beja A, Sobral A Aí, Lopes SH, Rocha Gonsalves AM |
| Jazyk: |
angličtina |
| Zdroj: |
Acta crystallographica. Section C, Crystal structure communications [Acta Crystallogr C] 2002 Dec; Vol. 58 (Pt 12), pp. o721-3. Date of Electronic Publication: 2002 Nov 26. |
| DOI: |
10.1107/s0108270102020656 |
| Abstrakt: |
In the title compound, C(15)H(17)NO(2), the ethoxycarbonyl group is anti with respect to the pyrrole N atom. The angle between the planes of the phenyl and pyrrole rings is 48.26 (9) degrees. The molecules are joined into dimeric units by a strong hydrogen bonds between pyrrole N-H groups and carbonyl O atoms. The geometry of the isolated molecule was studied by ab initio quantum mechanical calculations, employing both molecular orbital Hartree-Fock (MO-HF) and density functional theory (DFT) methods. The minimum energy was achieved for a conformation where the angle between the planes of the phenyl and pyrrole rings is larger, and that between the ethoxycarbonyl and pyrrole planes is smaller than in the solid-state molecule. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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