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7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole
The title compound, C(20)H(16)N(6)O, is composed of a tetrazolo ring and a 4-methoxyphenyl and a benzene-substituted pyrrole ring at the 7 and 9 positions fused to a pyrimidine ring in a nearly planar fashion [maximum deviation of 0.018 (1) Å for the fused ring system]. A methyl group at the 5 pos...
Autores principales: | , , |
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Formato: | Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2009
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980237/ https://www.ncbi.nlm.nih.gov/pubmed/21580097 http://dx.doi.org/10.1107/S1600536809053653 |
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author | Jotani, Mukesh M. Shah, Rina D. Jasinski, Jerry P. |
author_facet | Jotani, Mukesh M. Shah, Rina D. Jasinski, Jerry P. |
author_sort | Jotani, Mukesh M. |
collection | PubMed |
description | The title compound, C(20)H(16)N(6)O, is composed of a tetrazolo ring and a 4-methoxyphenyl and a benzene-substituted pyrrole ring at the 7 and 9 positions fused to a pyrimidine ring in a nearly planar fashion [maximum deviation of 0.018 (1) Å for the fused ring system]. A methyl group at the 5 position is also in the plane of the hetero cyclic system. The dihedral angle between the mean planes of the benzene and 4-methoxyphenyl rings is 40.4 (2)°. The dihedral angles between the mean planes of the pyrimidine and the benzene and 4-methoxyphenyl rings are 15.6 (5)° and 52.6 (7)°, respectively. A weak intramolecular C—H⋯N hydrogen bond interaction, which forms an S(7) graph-set motif, helps to establish the relative conformations of the tetrazolo and benzene rings. In the crystal, weak intermolecular C—H⋯O, C—H⋯π and π–π stacking interactions [centroid–centroid distances = 3.5270 (16), 3.5113 (16), 3.7275 (17) and 3.7866 (17) Å] link the molecules into a two-dimensional array obliquely parallel to (101) and propagating along the b axis. |
format | Text |
id | pubmed-2980237 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2009 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-29802372010-12-30 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole Jotani, Mukesh M. Shah, Rina D. Jasinski, Jerry P. Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, C(20)H(16)N(6)O, is composed of a tetrazolo ring and a 4-methoxyphenyl and a benzene-substituted pyrrole ring at the 7 and 9 positions fused to a pyrimidine ring in a nearly planar fashion [maximum deviation of 0.018 (1) Å for the fused ring system]. A methyl group at the 5 position is also in the plane of the hetero cyclic system. The dihedral angle between the mean planes of the benzene and 4-methoxyphenyl rings is 40.4 (2)°. The dihedral angles between the mean planes of the pyrimidine and the benzene and 4-methoxyphenyl rings are 15.6 (5)° and 52.6 (7)°, respectively. A weak intramolecular C—H⋯N hydrogen bond interaction, which forms an S(7) graph-set motif, helps to establish the relative conformations of the tetrazolo and benzene rings. In the crystal, weak intermolecular C—H⋯O, C—H⋯π and π–π stacking interactions [centroid–centroid distances = 3.5270 (16), 3.5113 (16), 3.7275 (17) and 3.7866 (17) Å] link the molecules into a two-dimensional array obliquely parallel to (101) and propagating along the b axis. International Union of Crystallography 2009-12-19 /pmc/articles/PMC2980237/ /pubmed/21580097 http://dx.doi.org/10.1107/S1600536809053653 Text en © Jotani et al. 2010 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 Jotani, Mukesh M. Shah, Rina D. Jasinski, Jerry P. 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title | 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title_full | 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title_fullStr | 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title_full_unstemmed | 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title_short | 7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7H-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
title_sort | 7-(4-methoxyphenyl)-5-methyl-9-phenyl-7h-pyrrolo[2′,3′:4,5]pyrimido[1,6-d]tetrazole |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2980237/ https://www.ncbi.nlm.nih.gov/pubmed/21580097 http://dx.doi.org/10.1107/S1600536809053653 |
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