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1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis
Two independent molecules comprise the asymmetric unit in the title benzoxatellurole compound, C(12)H(17)ClOTe. The molecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O interactions, leading to a {⋯Te—O}(2) core. The resultant C(2)ClO(2)...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382623/ https://www.ncbi.nlm.nih.gov/pubmed/28435722 http://dx.doi.org/10.1107/S2056989017003887 |
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author | Zukerman-Schpector, Julio Cunha, Rodrigo Omori, Álvaro T. Sousa Madureira, Lucas Tiekink, Edward R. T. |
author_facet | Zukerman-Schpector, Julio Cunha, Rodrigo Omori, Álvaro T. Sousa Madureira, Lucas Tiekink, Edward R. T. |
author_sort | Zukerman-Schpector, Julio |
collection | PubMed |
description | Two independent molecules comprise the asymmetric unit in the title benzoxatellurole compound, C(12)H(17)ClOTe. The molecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O interactions, leading to a {⋯Te—O}(2) core. The resultant C(2)ClO(2) donor set approximates a square pyramid with the lone pair of electrons projected to occupy a position trans to the n-butyl substituent. Interestingly, the Te(IV) atoms exhibit opposite chirality. The major difference between the independent molecules relates to the conformation of the five-membered chelate rings, which is an envelope with the O atom being the flap, in one molecule and is twisted about the O—C(methine) bond in the other. No directional intermolecular interactions are noted in the molecular packing beyond the aforementioned Te⋯O secondary bonding. The analysis of the Hirshfeld surface reveals the dominance of H⋯H contacts, i.e. contributing about 70% to the overall surface, and clearly differentiates the immediate crystalline environments of the two independent molecules in terms of both H⋯H and H⋯Cl/Cl⋯H contacts. |
format | Online Article Text |
id | pubmed-5382623 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-53826232017-04-21 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis Zukerman-Schpector, Julio Cunha, Rodrigo Omori, Álvaro T. Sousa Madureira, Lucas Tiekink, Edward R. T. Acta Crystallogr E Crystallogr Commun Research Communications Two independent molecules comprise the asymmetric unit in the title benzoxatellurole compound, C(12)H(17)ClOTe. The molecules, with the same chirality at the methine C atom, are connected into a loosely associated dimer by Te⋯O interactions, leading to a {⋯Te—O}(2) core. The resultant C(2)ClO(2) donor set approximates a square pyramid with the lone pair of electrons projected to occupy a position trans to the n-butyl substituent. Interestingly, the Te(IV) atoms exhibit opposite chirality. The major difference between the independent molecules relates to the conformation of the five-membered chelate rings, which is an envelope with the O atom being the flap, in one molecule and is twisted about the O—C(methine) bond in the other. No directional intermolecular interactions are noted in the molecular packing beyond the aforementioned Te⋯O secondary bonding. The analysis of the Hirshfeld surface reveals the dominance of H⋯H contacts, i.e. contributing about 70% to the overall surface, and clearly differentiates the immediate crystalline environments of the two independent molecules in terms of both H⋯H and H⋯Cl/Cl⋯H contacts. International Union of Crystallography 2017-03-24 /pmc/articles/PMC5382623/ /pubmed/28435722 http://dx.doi.org/10.1107/S2056989017003887 Text en © Zukerman-Schpector et al. 2017 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 Zukerman-Schpector, Julio Cunha, Rodrigo Omori, Álvaro T. Sousa Madureira, Lucas Tiekink, Edward R. T. 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title | 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title_full | 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title_fullStr | 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title_full_unstemmed | 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title_short | 1-Butyl-1-chloro-3-methyl-3H-2,1λ(4)-benzoxatellurole: crystal structure and Hirshfeld analysis |
title_sort | 1-butyl-1-chloro-3-methyl-3h-2,1λ(4)-benzoxatellurole: crystal structure and hirshfeld analysis |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5382623/ https://www.ncbi.nlm.nih.gov/pubmed/28435722 http://dx.doi.org/10.1107/S2056989017003887 |
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