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

ABSTRACT: Mol-ecules of the title compound, C(40)H(44)O(8), adopt a partial cone conformation. The dihedral angles between the planes of the aromatic rings and the mean plane through the methyl-ene C atoms bridging the aromatic rings are 35.74 (7), 85.86 (5), 87.77 (4) and 89.95 (5)°. Two opposite aryl rings are approximately parallel to each other; the others are at an inter-planar angle of 52.41 (6)°. Intra- and inter-molecular C-H⋯O hydrogen bonds stabilize the mol-ecular conformation and the crystal packing. Two C atoms of one propoxy chain are disordered over two positions; the site occupancy factors are ca 0.66 and 0.34.

SUBMITTER: Zhang GZ

PROVIDER: S-EPMC2960911 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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.

Project description: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.

| S-EPMC3344486 | biostudies-literature

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| S-EPMC2968623 | biostudies-literature

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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.

| S-EPMC3089239 | biostudies-literature

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| S-EPMC2969685 | biostudies-literature

Aqua-(?-cone-26,28-dibut-oxy-25,27-bis-{N-[5-(dimethyl-amino)-naphthalene-1-sulfon-yl]carbamoylmeth-oxy}-5,11,17,23-tetra-kis-(1,1-dimethyl-eth-yl)calix[4]arene(2-))disodium acetonitrile tetra-solvate.

Project description:The structure of the title complex, [Na(2)(C(80)H(98)N(4)O(10)S(2))(H(2)O)]·4CH(3)CN, obtained after crystallization from aceto-nitrile, contains two formula units in the asymmetric unit (Z' = 2) and an estimated four mol-ecules of acetonitrile per calixarene moiety. It is unusual for two Na(+) ions to occupy the lower rims of the cone calix[4]arene, as in this case, with one Na(+) ion forming two O? Na(+) coordinate bonds with the two but-oxy groups and four such bonds with the two N-dansyl carboxamide groups, forming six dative bonds between Na(+) and O. On the other hand, the other Na(+) ion forms only five O?Na(+) coordinate bonds on the far end of the calix[4]arene lower rim, bringing the two dansyl groups in close proximity with each other. There also appears to be an O?Na(+) coordination coming from a dangling water mol-ecule. The structure contained both resolved and poorly resolved solvent mol-ecules. The latter were treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155].

| S-EPMC3343855 | biostudies-other

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| S-EPMC3344542 | biostudies-literature

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| S-EPMC3647790 | biostudies-literature

{5,5'-Bis(methoxy-carbonyl-meth-oxy)-2,2'-[ethane-1,2-diylbis(nitrilo-methyl-idyne)]-diphenolato}copper(II).

Project description:The title compound, [Cu(C(22)H(22)N(2)O(8))], is a tetra-dentate Schiff base complex. The Cu(II) ion has a nearly square-planar geometry, being coordinated by two N atoms and two O atoms. The two chemically equivalent halves of the mol-ecule are crystallographically independent. One of the carboxylic acid methyl ester units is located in the main plane of the mol-ecule and the other is rotated by 65.3 (5)° with respect to this unit. In the crystal structure, there are π-π stacking inter-actions between adjacent six-membered chelate rings, with centroid-to-centroid distances of 3.602 (2) Å.

| S-EPMC2959654 | biostudies-literature

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| S-EPMC3647882 | biostudies-other

4,5,6,10,11,12,16,17,18,22,23,24-Dodeca-kis-[(meth-oxy-carbon-yl)meth-oxy]-2,8,14,20-tetra-pentyl-resorcin[4]arene.

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.

| S-EPMC3238958 | biostudies-literature

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