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Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile
In the title molecule, C(21)H(25)N(3)O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π–π-stacking interactions between pyrrole and phenyl rings [centroid–centroid distance = 3.6178 (...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323874/ https://www.ncbi.nlm.nih.gov/pubmed/30713726 http://dx.doi.org/10.1107/S2056989018017267 |
| _version_ | 1783385859178889216 |
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| author | Rayni, Ibtissam El Bakri, Youness Lai, Chin-Hung El Ghayati, L’houssaine Essassi, El Mokhtar Mague, Joel T. |
| author_facet | Rayni, Ibtissam El Bakri, Youness Lai, Chin-Hung El Ghayati, L’houssaine Essassi, El Mokhtar Mague, Joel T. |
| author_sort | Rayni, Ibtissam |
| collection | PubMed |
| description | In the title molecule, C(21)H(25)N(3)O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π–π-stacking interactions between pyrrole and phenyl rings [centroid–centroid distance = 3.6178 (11) Å] and a C=O⋯π(pyrrole) interaction [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H⋯N/N⋯H interactions make the highest contribution (17.4%) to the crystal packing. |
| format | Online Article Text |
| id | pubmed-6323874 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-63238742019-02-01 Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile Rayni, Ibtissam El Bakri, Youness Lai, Chin-Hung El Ghayati, L’houssaine Essassi, El Mokhtar Mague, Joel T. Acta Crystallogr E Crystallogr Commun Research Communications In the title molecule, C(21)H(25)N(3)O, the 1-decyl substituents are in an extended conformation and intercalate in the crystal packing to form hydrophobic bands. The packing is further organized by π–π-stacking interactions between pyrrole and phenyl rings [centroid–centroid distance = 3.6178 (11) Å] and a C=O⋯π(pyrrole) interaction [3.447 (2) Å]. Hirshfeld surface analysis indicates that the H⋯N/N⋯H interactions make the highest contribution (17.4%) to the crystal packing. International Union of Crystallography 2019-01-01 /pmc/articles/PMC6323874/ /pubmed/30713726 http://dx.doi.org/10.1107/S2056989018017267 Text en © Rayni et al. 2019 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/ |
| spellingShingle | Research Communications Rayni, Ibtissam El Bakri, Youness Lai, Chin-Hung El Ghayati, L’houssaine Essassi, El Mokhtar Mague, Joel T. Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title_full | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title_fullStr | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title_full_unstemmed | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title_short | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| title_sort | synthesis, crystal structure, dft calculations and hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6323874/ https://www.ncbi.nlm.nih.gov/pubmed/30713726 http://dx.doi.org/10.1107/S2056989018017267 |
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