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1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene

In the title compound, C(22)H(22)N(2), the asymmetric unit contains one half-mol­ecule. A crystallographic inversion centre is located at the mid-point of the bond common to both rings, in the central naphthalene unit. Quantum-mechanical ab initio calculations on the isolated mol­ecule showed that t...

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Detalles Bibliográficos
Autores principales: Santos, A. C., Ramos Silva, M., Monsanto, P. V., Matos Beja, A., Sobral, A. J. F. N.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971233/
https://www.ncbi.nlm.nih.gov/pubmed/21578234
http://dx.doi.org/10.1107/S1600536809038999
Descripción
Sumario:In the title compound, C(22)H(22)N(2), the asymmetric unit contains one half-mol­ecule. A crystallographic inversion centre is located at the mid-point of the bond common to both rings, in the central naphthalene unit. Quantum-mechanical ab initio calculations on the isolated mol­ecule showed that the minimum energy configuration occurs when the naphthalene ring system and the pyrrolyl groups deviate only slightly from perpendicularity. In the crystal, due to the effects of crystal packing, the mol­ecule deviates by approximately 4° from the a priori expected ideal value of 90° [C—C—N—C torsion angle = 86.11 (15)°].