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:
Organic Papers
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
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author Santos, A. C.
Ramos Silva, M.
Monsanto, P. V.
Matos Beja, A.
Sobral, A. J. F. N.
author_facet Santos, A. C.
Ramos Silva, M.
Monsanto, P. V.
Matos Beja, A.
Sobral, A. J. F. N.
author_sort Santos, A. C.
collection PubMed
description 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)°].
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spelling pubmed-29712332010-12-30 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene Santos, A. C. Ramos Silva, M. Monsanto, P. V. Matos Beja, A. Sobral, A. J. F. N. Acta Crystallogr Sect E Struct Rep Online Organic Papers 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)°]. International Union of Crystallography 2009-10-03 /pmc/articles/PMC2971233/ /pubmed/21578234 http://dx.doi.org/10.1107/S1600536809038999 Text en © Santos et al. 2009 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Organic Papers
Santos, A. C.
Ramos Silva, M.
Monsanto, P. V.
Matos Beja, A.
Sobral, A. J. F. N.
1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title_full 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title_fullStr 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title_full_unstemmed 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title_short 1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
title_sort 1,5-bis(2,5-dimethyl-1h-pyrrol-1-yl)naphthalene
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2971233/
https://www.ncbi.nlm.nih.gov/pubmed/21578234
http://dx.doi.org/10.1107/S1600536809038999
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AT matosbejaa 15bis25dimethyl1hpyrrol1ylnaphthalene
AT sobralajfn 15bis25dimethyl1hpyrrol1ylnaphthalene

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