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1-Butyl-1-chloro-3-methyl-3 H -2,1 λ 4 -benzoxa ­ tellurole: crystal structure and Hirshfeld analysis

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ABSTRACT

Two independent mol­ecules comprise the asymmetric unit in the title benzoxatellurole compound, C12H17ClOTe. 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 C2ClO2 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 TeIV 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.

No MeSH data available.


The mol­ecular structures of the two independent mol­ecules comprising the asymmetric unit of (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. The mol­ecules associate via secondary Te⋯O bonding shown as dashed bonds.
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fig1: The mol­ecular structures of the two independent mol­ecules comprising the asymmetric unit of (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. The mol­ecules associate via secondary Te⋯O bonding shown as dashed bonds.

Mentions: The asymmetric unit of (I) comprises two independent mol­ecules, which are connected into a loosely associated dimer via secondary Te⋯O inter­actions, as shown in Fig. 1 ▸. The immediate geometry for the TeIV atom in the Te1-containing mol­ecule is defined by chlorido, oxygen and carbon (within the oxatellurole ring) and n-butyl alpha-carbon atoms. While the bridging-O2 atom forms a significantly longer Te⋯O2 bond than the Te—O1 bond, Table 1 ▸, it must be included in the coordination geometry, which is then best described as being distorted square pyramidal. This arrangement accommodates a stereochemically active lone-pair of electrons in the position trans to the n-butyl group. The coordination geometry for the Te2-containing mol­ecule is essentially the same.


1-Butyl-1-chloro-3-methyl-3 H -2,1 λ 4 -benzoxa ­ tellurole: crystal structure and Hirshfeld analysis
The mol­ecular structures of the two independent mol­ecules comprising the asymmetric unit of (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. The mol­ecules associate via secondary Te⋯O bonding shown as dashed bonds.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382623&req=5

fig1: The mol­ecular structures of the two independent mol­ecules comprising the asymmetric unit of (I), showing the atom-labelling scheme and displacement ellipsoids at the 50% probability level. The mol­ecules associate via secondary Te⋯O bonding shown as dashed bonds.
Mentions: The asymmetric unit of (I) comprises two independent mol­ecules, which are connected into a loosely associated dimer via secondary Te⋯O inter­actions, as shown in Fig. 1 ▸. The immediate geometry for the TeIV atom in the Te1-containing mol­ecule is defined by chlorido, oxygen and carbon (within the oxatellurole ring) and n-butyl alpha-carbon atoms. While the bridging-O2 atom forms a significantly longer Te⋯O2 bond than the Te—O1 bond, Table 1 ▸, it must be included in the coordination geometry, which is then best described as being distorted square pyramidal. This arrangement accommodates a stereochemically active lone-pair of electrons in the position trans to the n-butyl group. The coordination geometry for the Te2-containing mol­ecule is essentially the same.

View Article: PubMed Central - HTML - PubMed

ABSTRACT

Two independent mol­ecules comprise the asymmetric unit in the title benzoxatellurole compound, C12H17ClOTe. 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 C2ClO2 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 TeIV 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.

No MeSH data available.