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Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate
In the title quinoline derivative, C(14)H(14)ClNO(3), there is an intramolecular C—H⋯O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline m...
| 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/PMC6658954/ https://www.ncbi.nlm.nih.gov/pubmed/31391993 http://dx.doi.org/10.1107/S2056989019007473 |
| _version_ | 1783439043018620928 |
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| author | Bouzian, Younos Karrouchi, Khalid Anouar, El Hassane Bouhfid, Rachid Arshad, Suhana Essassi, El Mokhtar |
| author_facet | Bouzian, Younos Karrouchi, Khalid Anouar, El Hassane Bouhfid, Rachid Arshad, Suhana Essassi, El Mokhtar |
| author_sort | Bouzian, Younos |
| collection | PubMed |
| description | In the title quinoline derivative, C(14)H(14)ClNO(3), there is an intramolecular C—H⋯O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface. |
| format | Online Article Text |
| id | pubmed-6658954 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2019 |
| publisher | International Union of Crystallography |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-66589542019-08-07 Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate Bouzian, Younos Karrouchi, Khalid Anouar, El Hassane Bouhfid, Rachid Arshad, Suhana Essassi, El Mokhtar Acta Crystallogr E Crystallogr Commun Research Communications In the title quinoline derivative, C(14)H(14)ClNO(3), there is an intramolecular C—H⋯O hydrogen bond forming an S(6) graph-set motif. The molecule is essentially planar with the mean plane of the ethyl acetate group making a dihedral angle of 5.02 (3)° with the ethyl 6-chloro-2-ethoxyquinoline mean plane. In the crystal, offset π–π interactions with a centroid-to-centroid distance of 3.4731 (14) Å link inversion-related molecules into columns along the c-axis direction. Hirshfeld surface analysis indicates that H⋯H contacts make the largest contribution (50.8%) to the Hirshfeld surface. International Union of Crystallography 2019-05-31 /pmc/articles/PMC6658954/ /pubmed/31391993 http://dx.doi.org/10.1107/S2056989019007473 Text en © Bouzian et al. 2019 http://creativecommons.org/licenses/by/4.0/ 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/4.0/ |
| spellingShingle | Research Communications Bouzian, Younos Karrouchi, Khalid Anouar, El Hassane Bouhfid, Rachid Arshad, Suhana Essassi, El Mokhtar Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title_full | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title_fullStr | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title_full_unstemmed | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title_short | Crystal structure, DFT study and Hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| title_sort | crystal structure, dft study and hirshfeld surface analysis of ethyl 6-chloro-2-ethoxyquinoline-4-carboxylate |
| topic | Research Communications |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6658954/ https://www.ncbi.nlm.nih.gov/pubmed/31391993 http://dx.doi.org/10.1107/S2056989019007473 |
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