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5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexa-kis-(eth-oxy-carbonyl-meth-oxy)calix[6]arene acetonitrile disolvate.

ABSTRACT: In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-mol-ecule of calix[6]arene and one mol-ecule of solvent in the asymmetric unit. In the crystal, the two solvent mol-ecules are enclosed in voids between the calix[6]arene mol-ecules. They form weak C-H?O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itself is enclosed by two opposite phenol rings, which are turned into the cavity due to the presence of a C-H?? inter-action. The calix[6]arene mol-ecule exhibits disorder of one substituent on its lower rim [occupancy ratio 0.897?(3):0.103?(3)].

SUBMITTER: Pojarova M

PROVIDER: S-EPMC3344542 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexa-kis-(eth-oxy-carbonyl-meth-oxy)calix[6]arene acetonitrile disolvate.

Pojarová Michaela M Dušek Michal M Budka Jan J Císařová Ivana I Makrlík Emanuel E

Acta crystallographica. Section E, Structure reports online 20120418 Pt 5

In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-mol-ecule of calix[6]arene and one mol-ecule of solvent in the asymmetric unit. In the crystal, the two solvent mol-ecules are enclosed in voids between the calix[6]arene mol-ecules. They form weak C-H⋯O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itse ...[more]

PMID: 22590304

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