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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)...

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Autores principales: Zukerman-Schpector, Julio, Cunha, Rodrigo, Omori, Álvaro T., Sousa Madureira, Lucas, Tiekink, Edward R. T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
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.
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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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