Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ACCESS DATA

Json Xml

Publications

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

5,11,17,23,29,35-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⋯π 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

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

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

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-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

Crown-6-calix[4]arene-capped calix[4]pyrrole: an ion-pair receptor for solvent-separated CsF ions.

Project description:An ion-pair receptor, 1, containing both cation- and anion-recognizing sites, has been synthesized and characterized. Single-crystal X-ray diffraction structural studies and (1)H NMR spectroscopic analyses confirmed that 1 forms stable 1:1 complexes with CsF in solution and in the solid state in spite of the large separation enforced between the receptor-bound anion and cation. In 9:1 CDCl3/CD3OD, binding of fluoride anion within the calix[4]pyrrole core of 1 was not observed in the absence of a cobound cesium cation; however, it was seen in this solvent mixture under conditions where a Cs(+) cation was bound to the crown ether-strapped calix[4]arene subunit.

| S-EPMC2645898 | biostudies-other

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-25,26,27,28-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

5,17-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

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data