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

ABSTRACT: 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)°].

SUBMITTER: Santos AC

PROVIDER: S-EPMC2971233 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

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

Santos A C AC Ramos Silva M M Monsanto P V PV Matos Beja A A Sobral A J F N AJ

Acta crystallographica. Section E, Structure reports online 20091003 Pt 11

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 ...[more]

PMID: 21578234

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