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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.


Two-dimensional fingerprint plots and shape index surface properties of the Hirshfeld surface analysis for (a) (I), (b) the Te1-mol­ecule in (I) and (c) the Te2-mol­ecule in (I).
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fig4: Two-dimensional fingerprint plots and shape index surface properties of the Hirshfeld surface analysis for (a) (I), (b) the Te1-mol­ecule in (I) and (c) the Te2-mol­ecule in (I).

Mentions: An analysis of the Hirshfeld surface for (I) was conducted using protocols established earlier (Jotani et al., 2016 ▸). The overall two-dimensional fingerprint plot for the asymmetric unit is shown in Fig. 4 ▸a and those for the individual Te1- and Te2-containing mol­ecules are shown in Fig. 4 ▸b and c. The shape-index surface properties are also illustrated in Fig. 4 ▸. These confirm the absence of significant directional inter­actions in the crystal.


1-Butyl-1-chloro-3-methyl-3 H -2,1 λ 4 -benzoxa ­ tellurole: crystal structure and Hirshfeld analysis
Two-dimensional fingerprint plots and shape index surface properties of the Hirshfeld surface analysis for (a) (I), (b) the Te1-mol­ecule in (I) and (c) the Te2-mol­ecule in (I).
© Copyright Policy - open-access
Related In: Results  -  Collection

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getmorefigures.php?uid=PMC5382623&req=5

fig4: Two-dimensional fingerprint plots and shape index surface properties of the Hirshfeld surface analysis for (a) (I), (b) the Te1-mol­ecule in (I) and (c) the Te2-mol­ecule in (I).
Mentions: An analysis of the Hirshfeld surface for (I) was conducted using protocols established earlier (Jotani et al., 2016 ▸). The overall two-dimensional fingerprint plot for the asymmetric unit is shown in Fig. 4 ▸a and those for the individual Te1- and Te2-containing mol­ecules are shown in Fig. 4 ▸b and c. The shape-index surface properties are also illustrated in Fig. 4 ▸. These confirm the absence of significant directional inter­actions in the crystal.

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.