1-Butyl-1-chloro-3-methyl-3H-2,1λ4-benzoxatellurole: crystal structure and Hirshfeld analysis

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.

Keywords

• crystal structure
• tellurium
• Hirshfeld surface analysis
• heavy-atom chirality