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

Authors
Journal
Acta Crystallographica Section E Structure Reports Online
1600-5368
Publisher
International Union of Crystallography
Publication Date
Volume
65
Issue
11
Identifiers
DOI: 10.1107/s1600536809038999
Keywords
  • Organic Papers

Abstract

In the title compound, C22H22N2, 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)°].

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