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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.

ABSTRACT: 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.

SUBMITTER: Pansuriya PB

PROVIDER: S-EPMC3238958 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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.

Project description:The title compound, C(60)H(76)Cl(4)O(12), has a macrocyclic structure and both the upper and lower rim have disordered atoms. There are no hydrogen bonds or ?-? stacking inter-actions in the crystal.

| S-EPMC3247323 | biostudies-literature

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.

Project description:The title compound, C(76)H(80)O(16), is a macrocyclic structure. This novel resorcin[4]arene derivative has (meth-oxy-carbon-yl)meth-oxy 'head' groups on the upper rim. The compound has a C(2v) 'boat' geometry and there are a range of C-H?O contacts in the crystal structure.

| S-EPMC3254447 | biostudies-literature

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

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-kis[2-(2-chloro-ethoxy)eth-oxy]-2,8,14,20-tetra-sulfonyl-calix[4]arene.

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.

| S-EPMC2968348 | biostudies-literature

7,11,15,28-Tetra-methyl-1,21,23,25-tetra-kis(2-phenyl-ethyl)resorcin[4]arene ethyl acetate clathrate.

Project description:The title compound, C(68)H(64)O(8)·C(4)H(8)O(2), is a new resorcin-[4]arene cavitand synthetic precursor, obtained by alkyl-ation of a previously reported resorcin[4]arene. The additional alkyl bridges significantly rigidify the structure and enforce a 'bowl' shape on the mol-ecular cavity. In the crystal structure, the mol-ecule lies on a crystallographic mirror plane, and a single ethyl acetate mol-ecule (also lying on the mirror plane) is present within the compound cavity, illustrating the host capabilities of the mol-ecule.

| S-EPMC2915052 | biostudies-literature

1,3-Alternate conformer 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra-kis-(4-methyl-sulfanylbenz-yloxy)-2,8,14,20-tetra-thia-calix[4]arene.

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].

| S-EPMC3772452 | biostudies-literature

7,11,15,28-Tetra-kis[(2-formyl-phen-oxy)methyl]-1,21,23,25-tetra-methyl-resorcin[4]arene cavitand ethyl acetate clathrate at 173 K.

Project description:The title compound, C(68)H(56)O(16), was synthesized as a novel synthetic inter-mediate towards deeper and more elaborate resorcin[4]arene cavitands. The structure is the first reported example of a resorcin[4]arene cavitand bearing aromatic aldehyde functional groups at the extra-annular rim of the mol-ecule. The 2-formyl-phen-oxy residues are found to assume two different orientations above the mol-ecular cavity. One half of the resorcin[4]arene cavitand mol-ecule appears in the asymmetric unit; the complete resorcin[4]arene cavitand structure was generated across a mirror plane. In addition, a highly disordered ethyl acetate solvent mol-ecule is present within the mol-ecular cavity.

| S-EPMC2968874 | biostudies-other

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.

| S-EPMC3089239 | biostudies-literature

25,26,27,28-Tetra-kis(3-bromo-benzyl-oxy)calix[4]arene.

Project description:In the title compound, C(56)H(44)Br(4)O(4), the calix[4]arene unit displays the 1,2-alternate conformation with crystallograpically imposed inversion symmetry. The four phen-oxy rings of the calix[4]arene unit are twisted about the mean plane defined by the four methyl-ene C atoms bridging the benzene rings, with dihedral angles of 46.73?(6) and 66.11?(5)°. The dihedral angle between adjacent phen-oxy rings is 74.75?(7)°. The two pendant bromo-phenyl rings on the same side of the calix[4]arene unit are nearly perpendicular to each other, with a dihedral angle of 72.85?(10)° due to an intra-molecular C-H?? inter-action. In the crystal, a Br?Br contact of 3.6350?(5)?Å, an inter-molecular C-H?Br hydrogen bond and an inter-molecular C-H?? inter-action are observed.

| S-EPMC3151756 | biostudies-literature

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.

Project description:In the crystal structure of the title compound, C(52)H(36)Br(4)O(12)S(8)·CH(2)Cl(2), the thia-calix[4]arene unit adopts a 1,3-alternate conformation with an intra-molecular C-H?O hydrogen bond and four C-H?? inter-actions, with the four 4-MeC(6)H(4)SO(3) groups located alternately above and below the virtual plane (R) defined by the four bridging S atoms. The benzene ring of each 4-MeC(6)H(4)SO(3) unit is nearly perpendicular to one of the two neighboring phenol rings with inter-planar angles varying from 72.97?(13) to 78.70?(13)°, while the dihedral angles between the plane (R) and the phenol rings range from 83.04?(7) to 84.30?(9)°. In the supra-molecular structure, a solvent-bridged dimer composed of two main mol-ecules is formed by four inter-molecular C-H?O hydrogen bonds and locally creates an R(4) (4)(26) motif. Such dimers associate further into chains by inter-dimer C-Cl?O short contacts [Cl?O 3.182?(5)?Å]. Finally, these chains are linked into a two-dimensional network by a combination of inter-chain C-Br?O inter-actions [Br?O = 3.183?(3) and 2.966?(4)?Å] as well as C-H?O hydrogen bonds.

| S-EPMC2983853 | biostudies-other

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