title: Ethyl 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylate.
abstract: 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.
authors.affiliation: CEMDRX, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade de Coimbra, P-3004-516 Coimbra, Portugal.
authors.forename: José António
authors.initials: JA
authors.lastname: Paixão
authors.forename: Manuela
authors.initials: M
authors.lastname: Ramos Silva
authors.forename: Ana
authors.initials: A
authors.lastname: Matos Beja
authors.forename: Ab ílio J F N
authors.initials: Aí
authors.lastname: Sobral A
authors.forename: Susana H
authors.initials: SH
authors.lastname: Lopes
authors.forename: A M d'A
authors.initials: AM
authors.lastname: Rocha Gonsalves