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5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene dichloro-methane hemisolvate.

ABSTRACT: In the title compound, C(48)H(64)O(4)·0.5CH(2)Cl(2), both crystallographically independent calixarene mol-ecules display a partial cone conformation. Their crystal packing is stabilized by C-H?? contacts involving the meth-oxy groups. The solvent mol-ecule is located inter-stitially between two calixarene units with C-H?Cl contacts to meth-oxy and tert-butyl groups. One tert-butyl residue of each calixarene mol-ecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulting in bond distances that deviate from ideal values. The tetra-mer calixarene mol-ecules present models with approximate non-crystallographic C(s) symmetry.

SUBMITTER: Fischer C

PROVIDER: S-EPMC2960888 | biostudies-other | 2008

REPOSITORIES: biostudies-other

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5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene dichloro-methane hemisolvate.

Fischer Conrad C Gruber Tobias T Seichter Wilhelm W Schindler Diana D Weber Edwin E

Acta crystallographica. Section E, Structure reports online 20080305 Pt 4

In the title compound, C(48)H(64)O(4)·0.5CH(2)Cl(2), both crystallographically independent calixarene mol-ecules display a partial cone conformation. Their crystal packing is stabilized by C-H⋯π contacts involving the meth-oxy groups. The solvent mol-ecule is located inter-stitially between two calixarene units with C-H⋯Cl contacts to meth-oxy and tert-butyl groups. One tert-butyl residue of each calixarene mol-ecule is disordered over two positions (occupancies 0.60/0.40 and 0.63/0.37), resulti ...[more]

PMID: 21202066

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2-(4-Bromo-benz-yl)-5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra-methoxy-calix[4]arene.

Project description:In the title compound, C(55)H(69)BrO(4), the calixarene mol-ecule displays a 'partial cone' conformation bearing the lateral substituent in a sterically favorable equatorial arrangement between two syn-orientated arene units. The crystal packing is stabilized by weak C-H?? contacts, involving one tert-butyl group, and ?-stacking inter-actions of the lateral bromo-benzene units [centroid-centroid distance = 3.706?(1)?Å].

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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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5,11,17,23-Tetra-bromo-25,26,27,28-tetra-kis(4-tolyl-sulfon-yloxy)-2,8,14,20-tetra-thia-calix[4]arene dichloro-methane solvate.

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31-Benz-yloxy-5,11,17,23,29-penta-tert-butyl-calix[5]arene-32,33,34,35-tetra-ol.

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Crystal structure of the inclusion complex 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium chloride (1/1).

Project description:The asymmetric unit of the title compound, C48H54O5S4·N(C2H5)4 (+)·Cl(-), contains two tetra-tert-butyl-[(benzo-yl)meth-oxy]-trihy-droxy-tetra-thia-calix[4]arene mol-ecules, two tetra-ethyl-ammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene 'buckets'. In the crystal, extensive O-H?O, O-H?S and O-H?Cl hydrogen bonds and weak C-H?O, C-H?S and C-H?Cl inter-actions link the thia-calixarene mol-ecules, tetra-ethyl-ammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76?(3)?Å(3), but no solvent mol-ecule could reasonably be located. The crystal studied was an inversion twin with a 0.57?(8):0.43?(8) domain ratio.

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