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Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine
In the molecular structure of the title compound, C(24)H(19)Cl(2)N(3)O(4), the three C atoms of the central N,N-dimethylmethanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3H)-one groups and to the methyl C atom of the methylbenzene group. One of the nine-membered 2...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947503/ https://www.ncbi.nlm.nih.gov/pubmed/29850107 http://dx.doi.org/10.1107/S2056989018005984 |
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author | Aydın, Abdullah Soyer, Zeynep Akkurt, Mehmet Büyükgüngör, Orhan |
author_facet | Aydın, Abdullah Soyer, Zeynep Akkurt, Mehmet Büyükgüngör, Orhan |
author_sort | Aydın, Abdullah |
collection | PubMed |
description | In the molecular structure of the title compound, C(24)H(19)Cl(2)N(3)O(4), the three C atoms of the central N,N-dimethylmethanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3H)-one groups and to the methyl C atom of the methylbenzene group. One of the nine-membered 2,3-dihydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-dihydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C—H⋯O hydrogen bonds and π–π stacking interactions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å]. |
format | Online Article Text |
id | pubmed-5947503 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-59475032018-05-30 Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine Aydın, Abdullah Soyer, Zeynep Akkurt, Mehmet Büyükgüngör, Orhan Acta Crystallogr E Crystallogr Commun Research Communications In the molecular structure of the title compound, C(24)H(19)Cl(2)N(3)O(4), the three C atoms of the central N,N-dimethylmethanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3H)-one groups and to the methyl C atom of the methylbenzene group. One of the nine-membered 2,3-dihydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-dihydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C—H⋯O hydrogen bonds and π–π stacking interactions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å]. International Union of Crystallography 2018-04-27 /pmc/articles/PMC5947503/ /pubmed/29850107 http://dx.doi.org/10.1107/S2056989018005984 Text en © Aydın et al. 2018 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 Aydın, Abdullah Soyer, Zeynep Akkurt, Mehmet Büyükgüngör, Orhan Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title | Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title_full | Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title_fullStr | Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title_full_unstemmed | Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title_short | Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
title_sort | crystal structure and theoretical study of n,n-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5947503/ https://www.ncbi.nlm.nih.gov/pubmed/29850107 http://dx.doi.org/10.1107/S2056989018005984 |
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