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Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile
In the title molecule, C(22)H(12)N(6), the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, molecules stack along the b-axis direction via offset π-stacking [centroid–centroid distances = 3.5282 (13) and 3.5597 ...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2014
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257392/ https://www.ncbi.nlm.nih.gov/pubmed/25553023 http://dx.doi.org/10.1107/S1600536814024167 |
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| author | Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet El-Kashef, Hussein M. S. Albayati, Mustafa R. |
| author_facet | Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet El-Kashef, Hussein M. S. Albayati, Mustafa R. |
| author_sort | Mague, Joel T. |
| collection | PubMed |
| description | In the title molecule, C(22)H(12)N(6), the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, molecules stack along the b-axis direction via offset π-stacking [centroid–centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C—H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4). |
| format | Online Article Text |
| id | pubmed-4257392 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2014 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-42573922014-12-31 Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet El-Kashef, Hussein M. S. Albayati, Mustafa R. Acta Crystallogr Sect E Struct Rep Online Data Reports In the title molecule, C(22)H(12)N(6), the fused tetracyclic core shows a small lengthwise twist as indicated by the dihedral of 2.7 (2)° between the outer rings. In the crystal, molecules stack along the b-axis direction via offset π-stacking [centroid–centroid distances = 3.5282 (13) and 3.5597 (14) Å] with the stacks weakly associated through C—H⋯N hydrogen bonds. The phenyl ring is rotationally disordered over two orientations with an occupancy ratio of 0.516 (4):0.484 (4). International Union of Crystallography 2014-11-08 /pmc/articles/PMC4257392/ /pubmed/25553023 http://dx.doi.org/10.1107/S1600536814024167 Text en © Mague et al. 2014 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 | Data Reports Mague, Joel T. Mohamed, Shaaban K. Akkurt, Mehmet El-Kashef, Hussein M. S. Albayati, Mustafa R. Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title_full | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title_fullStr | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title_full_unstemmed | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title_short | Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| title_sort | crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0(2,7).0(11,15)]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile |
| topic | Data Reports |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4257392/ https://www.ncbi.nlm.nih.gov/pubmed/25553023 http://dx.doi.org/10.1107/S1600536814024167 |
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