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-mol-ecule. 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 mol-ecule showed that t...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2009-10, Vol.65 (Pt 11), p.o2618-o2618
Main Authors: Santos, A C, Ramos Silva, M, Monsanto, P V, Matos Beja, A, Sobral, A J F N
Format: Article
Language:English
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Organic Papers
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Summary:In the title compound, C(22)H(22)N(2), the asymmetric unit contains one half-mol-ecule. 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 mol-ecule 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 mol-ecule deviates by approximately 4° from the a priori expected ideal value of 90° [C-C-N-C torsion angle = 86.11 (15)°].
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536809038999