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5,17-Dibromo-26,28-bis-[(meth-oxy-carbon-yl)meth-oxy]-25,27-diprop-oxy-2,8,14,20-tetra-thia-calix[4]arene.

ABSTRACT: The title thia-calix[4]arene derivative, C(36)H(34)Br(2)O(8)S(4), adopts an unusual pinched cone conformation with the prop-oxy-substituted benzene rings inclined inward [forming a dihedral angle of 33.4?(1)°] and with the brominated benzene rings bent outward, making a dihedral angle of 66.1?(1)°. In the crystal, the mol-ecules form chains along [001] via C-H?S hydrogen bonds and S?S contacts [S?S = 3.492?(3)?Å]. The chains are associated into bilayers through C-H?O hydrogen bonds, generating an R(2) (2)(10) motif.

SUBMITTER: Zhang LJ

PROVIDER: S-EPMC3344486 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

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5,17-Dibromo-26,28-dihy-droxy-25,27-diprop-oxy-2,8,14,20-tetra-thia-calix[4]arene.

Project description:In the title compound, C(30)H(26)Br(2)O(4)S(4), the thia-calix[4]arene unit adopts a pinched cone conformation, with one of the ether-substituted rings bent towards the calix cavity and the two phenolic rings bent outwards. The phenyl rings make dihedral angles of 27.12?(9), 36.71?(10), 75.04?(8), and 76.01?(7)° with the virtual plane defined by the four bridging S atoms. The two opposite ether-substituted rings are almost parallel to each other, with an inter-planar anagle of 2.99?(12)°, while the two phenolic rings are nearly perpendicular to each other, making a dihedral angle of 74.52?(11)° and a Br?Br distance of 13.17?(2)?Å. Two intra-molecular O-H?O hydrogen bonds between the OH groups and the same ether O atom stabilize the cone conformation. In the crystal, two different chains of mol-ecules, one with alternating and the other with tail-to-tail orientations, are formed by inter-molecular offset-face-to-face ?-? stacking inter-actions with distances of 3.606?(3) to 4.488?(4)?Å between the centroids of the aromatic rings.

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Partial cone conformer of 25,27-bis-[(methoxy-carbonyl)-meth-oxy]-26,28-dipropoxycalix[4]arene.

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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.

Project description:In the crystal structure of the title compound, C(60)H(70)N(2)O(10)·4CH(3)CN, the calix[4]arene mol-ecule adopts an open-cone conformation with two intra-molecular O-H?O hydrogen bonds. The four benzene rings of the calix[4]arene are twisted to the mean plane defined by four methyl-ene C atoms bridging the benzene rings, with dihedral angles ranging from 57.74?(10) to 65.99?(12)°. Two pendant nitro-phenyl rings are nearly perpendicular to each other, the dihedral angle being 70.9?(3)°. The asymmetric unit of the crystal structure contains four acetonitrile solvent mol-ecules, one of which lies in the calix cavity and makes C-H?? inter-actions and another links with the calix[4]arene via C-H?O hydrogen bonding. One tert-butyl group is disordered over two sets of sites, with a 0.736?(13):0.264?(13) occupancy ratio.

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Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra-propyn-yloxy-2,8,14,20-tetra-thia-calix[4]arene], C(52)H(56)O(4)S(4), is an alkyl-ated product bearing four propyne groups at the lower rim of a 5,11,17,23-tetra-tert-butyl-tetrathia-calix[4]arene. The mol-ecule is located on a crystallographic twofold rotation axis, running through two S atoms and perpendicular to the long axis of the mol-ecule. The four propyne groups, located in an alternate fashion above and below the mean plane of the four S atoms, are almost parallel to the calixarene long axis. The dihedral angle between the two crystallographically independent benzene rings is 86.77?(14)°. Two tert-butyl groups are disordered over two positions with site occupancies of 0.59?(2) and 0.41?(2).

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Project description:The title compound, C(84)H(112)O(36), has a macrocyclic structure. It has 12 (meth-oxy-carbon-yl)meth-oxy 'head groups' in the upper rim and exhibits a flattened boat geometry. Intra-molecular C-H⋯O hydrogen bonds occur. In the crystal, inter-molecular C-H⋯O contacts occur. The 'head groups' and the pentyl 'feet' contain disordered (0.5:0.5 occupancy ratio) atoms.

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[5,11,17,23-Tetra-tert-butyl-25,27-(3,6-dioxaoctan-1,8-di-oxy)-26,28-bis-(pyridin-2-ylmeth-oxy)calix[4]arene]sodium iodide-1,2,4,5-tetra-fluoro-3,6-diiodo-benzene-methanol (2/3/4).

Project description:The title compound, [Na(C62H76N2O6)]I·1.5C6F4I2·2CH3OH, is composed of five components: a calix[4]arene derivative (hereinafter C4), a sodium cation, an iodide anion, a 1,2,4,5-tetra-fluoro-3,6-diiodo-benzene (tFdIB) mol-ecule and a methanol mol-ecule in a 1:1:1:1.5:2 ratio. The complex shows several inter-esting features: (i) the polyoxygenated loop of C4 effectively chelates a sodium cation in the form of a distorted octahedron and separates it from the iodide counter-ion, the shortest Na(+)?I(-) distance being greater than 6.5?Å; (ii) the cavity of C4 is filled by a methanol mol-ecule; (iii) a second methanol mol-ecule is hydrogen-bonded to the N atom of a pyridinyl substituent pendant of C4 and halogen-bonded to the I atom of a tFdIB mol-ecule; (iv) the two I atoms of another tFdIB mol-ecule are halogen-bonded to two iodide anions, which act as monodentate halogen-bond acceptorss; (v) one of the two tFdIB molecules is located about a centre of inversion.

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6,12,18,24-Tetra-meth-oxy-4,10,16,22-tetra-kis-[(meth-oxy-carbon-yl)meth-oxy]-2,8,14,20-tetra-kis-(2-phenyl-eth-yl)resorcin[4]arene.

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4,10,16,22-Tetra-kis(2-chloro-acet-oxy)-6,12,18,24-tetra-meth-oxy-2,8,14,20-tetra-pentyl-resorcin[4]arene.

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