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5,11,17,23-Tetra-kis(1,1-di-methyl-eth-yl)-26,28-di-hydroxy-calix[4]arene-25,27-mono-thia-crown-3.

ABSTRACT: The title calix[4]arene compound [systematic name: 3,9,15,34-tetra-tert-butyl-19,29-dioxa-24-thia-hexa-cyclo-[15.13.7.1(7,11).1(32,36).0(5,30).0(13,18)]nona-triaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodeca-ene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the mono-thia-crown-3 unit are nearly parallel [dihedral angle = 16.01?(18)°], whereas the other opposite arene rings are twisted to each other at an angle of 74.41?(17)°. Intra-molecular O-H?O hydrogen bonds help to stabilize the mol-ecular structure. In the crystal, a C-H?? inter-action occurs. One of the tert-butyl groups is disordered over two sets of sites with a site-occupancy ratio of 0.70:0.30.

SUBMITTER: Xie DX

PROVIDER: S-EPMC3647882 | biostudies-other | 2013 May

REPOSITORIES: biostudies-other

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5,11,17,23-Tetra-kis(1,1-di-methyl-eth-yl)-26,28-di-hydroxy-calix[4]arene-25,27-mono-thia-crown-3.

Xie De-Xun DX An De-Lie DL

Acta crystallographica. Section E, Structure reports online 20130410 Pt 5

The title calix[4]arene compound [systematic name: 3,9,15,34-tetra-tert-butyl-19,29-dioxa-24-thia-hexa-cyclo-[15.13.7.1(7,11).1(32,36).0(5,30).0(13,18)]nona-triaconta-1(30),2,4,7,9,11(39),13,15,17,32,34,36(38)-dodeca-ene-38,39-diol], C52H70O4S, displays a cone-like conformation, the opposite arene rings bridged by the mono-thia-crown-3 unit are nearly parallel [dihedral angle = 16.01 (18)°], whereas the other opposite arene rings are twisted to each other at an angle of 74.41 (17)°. Intra-molecu ...[more]

PMID: 23723848

Similar Datasets

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

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

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra-propyn-yloxy-2,8,14,20-tetra-thia-calix[4]arene.

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).

| S-EPMC2972022 | 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

Bis[hexa-aquacobalt(II)] 25,26,27,28-tetra-hydr-oxy-2,8,14,19-tetra-thia-calix[4]arene-5,11,17,23-tetra-sulfonate monohydrate.

Project description:In the crystal structure of the title compound, [Co(H(2)O)(6)](2)(C(24)H(12)O(16)S(8))·H(2)O, the thia-calix[4]arenetetra-sulfonate (= TCAS(4-)) anions adopt a cone-type conformation with an additional water mol-ecule as a guest mol-ecule in the hydro-phobic cavity. The TCAS(4-) anions are arranged in layers in an up-down fashion. These anionic layers alternate with cationic layers consisting of rather regular octahedral cations (symmetry m). Several medium O-H?O hydrogen-bond inter-actions exist between the aqua ligands of the [Co(H(2)O)(6)](2+) cations and the O atoms of the sulfonate groups. In addition to the two crystallographically different Co atoms, two S and four O atoms are situated on mirror planes.

| S-EPMC2961390 | 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

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.

| S-EPMC2969685 | biostudies-literature

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.

Project description: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)].

| S-EPMC3344542 | biostudies-literature

Crystal structure of a mono-bridged calix[4]arene.

Project description:The title compound, 5(2)-[(5-bromo-pent-yl)-oxy]-1(2),1(14),3(5),5(5)-tetra-tert-butyl-1(7),1(8),1(9),1(10)-tetra-hydro-1(6) H,1(16) H-1(4,12)-dibenzo[b,e][1,7]dioxa-cyclo-dodecina-3,5(1,3)-dibenzena-cyclo-hexa-phan-3(2)-ol, C54H73BrO4, was synthesized from the reaction of tert-butyl-calix[4]arene with 1,5-di-bromo-pentane using K2CO3 in CH3CN. The structure consists of a calixarene unit with a five-carbon bridge connecting two proximal phenolic O atoms, and with a bromo-pent-oxy chain on one of the remaining phenolic O atoms. The calixarene unit was found to have a flattened cone conformation with no solvent (or other guest) mol-ecule observed in the cavity. Two of the opposite phenyl rings lean outwards with fold angles of 136.2 (1) and 133.0 (1)° between the rings and the plane of the bridging methyl-ene C atoms, while the other two opposite rings form fold angles of 83.27 (9) and 105.46 (9)°. There is considerable disorder in this mol-ecule. One of the tert-butyl groups is disordered over two conformations with occupancies of 0.527 (5) and 0.473 (5). The bromo-pent-oxy chain is disordered over three configurations with occupancies of 0.418, 0.332 and 0.250. The five-carbon bridge connecting two proximal phenolic O atoms is disordered over two conformations with occupancies of 0.537 (7) and 0.463 (7).

| S-EPMC4518971 | 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

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