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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-Tetra-tert-butyl-25,27-bis-[2-(4-nitro-phen-oxy)eth-oxy]calix[4]arene-26,28-diol acetonitrile tetra-solvate.

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| S-EPMC2969685 | biostudies-literature

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Project description:Mol-ecules of the title compound, C(56)H(76)Cl(4)O(16)S(4), have crystallographic C(2) symmetry and adopt a 1,3-alternate conformation where the four -OCH(2)CH(2)OCH(2)CH(2)Cl groups are located alternately above and below the virtual plane (R) defined by the four bridging S atoms. The dihedral angles between the plane (R) and the phenolic rings are 72.85?(7) and 74.57?(7)°. An unusual 24-membered macrocyclic ring is formed in the crystal structure with an array of eight intra-molecular C-H?O hydrogen bonds between the ether arm H atoms and the sulfonyl O atoms. In the supra-molecular structure, the mol-ecular components are linked into infinite zigzag one-dimensional chains by a combination of four inter-molecular C-H?O hydrogen bonds, forming R(2) (2)(13), R(2) (2)(16), R(2) (2)(21) and R(2) (2)(26) ring motifs. These chains are augmented into a wave-like two-dimensional network by weak C?O inter-actions. One tert-butyl group shows rotational disorder, and one CH(2)CH(2)Cl group is disordered over two orientations; the site-occupation factors are 0.756?(6) and 0.244?(6) for the two tert-butyl groups, and 0.808?(3) and 0.192?(3) for the two CH(2)CH(2)Cl units.

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| S-EPMC3151756 | biostudies-literature

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Project description:In the title compound, bis({6-ethylamino-10-[2-(methoxycarbonyl)phenyl]-2,7-dimethylxanthen-3-ylidene}ethanaminium) hexachloridotin(IV) acetonitrile disolvate, (C(27)H(29)N(2)O(3))(2)[SnCl(6)]·2C(2)H(3)N, the octa-hedral SnCl(6) (2-) anion lies on an inversion center. The xanthene ring system is essentially planar, with an average deviation of 0.020 Å, and the substituent benzene ring forms a dihedral angle of 85.89 (2)° with it. The Sn-Cl distances are in the range 2.4237 (3)-2.4454 (3) Å. There are N-H⋯Cl hydrogen bonds between SnCl(6) (2-) ions and rhodamine 6G cations as well as π-π stacking inter-actions between rhodamine 6G cations (inter-planar distance of 3.827 Å).

| S-EPMC2915129 | biostudies-literature

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Project description:The title thia-calix[4]arene derivative, C72H80O4S8, adopts a 1,3-alternate conformation, where the four 4-methyl-sul-fan-yl-benzyl groups are located alternately at the two sides of a virtual plane defined by the four bridging S atoms. In the crystal, there are no significant inter-molecular inter-actions present. Some of the peripheral tert-butyl and methyl-sulfanyl groups are disordered over two positions. A region of disordered electron density, occupying voids of ca 700 Å(3) for an electron count of 124, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155].

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| S-EPMC3647882 | biostudies-other

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