Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,17-Diformyl-25,26,27,28-tetra-propoxy-calix[4]arene.

ABSTRACT: The title compound, C42H48O6, was obtained via formyl-ation of 25,26,27,28-tetra-propoxycalix[4]arene with dichloro-methyl methyl ether and tin tetra-chloride. It adopts a pinched cone conformation, which leads to an open cavity. The two opposite aromatic rings bearing formyl groups are almost parallel, making a dihedral angle of 29.1?(2)°. The other pair of opposite rings are close to being perpendicular, making a dihedral angle of 73.6?(1)°. Adjacent rings are almost perpendicular, making dihedral angles of 78.8?(2), 81.6?(1), 78.2?(1) and 74.7?(1)°.

SUBMITTER: Li Z

PROVIDER: S-EPMC3588550 | biostudies-other | 2013 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

5,17-Diformyl-25,26,27,28-tetra-propoxy-calix[4]arene.

Li Zhengyi Z Ma Hongzhao H Lai Yuan Y Chen Liang L Sun Xiaoqiang X

Acta crystallographica. Section E, Structure reports online 20130223 Pt 3

The title compound, C42H48O6, was obtained via formyl-ation of 25,26,27,28-tetra-propoxycalix[4]arene with dichloro-methyl methyl ether and tin tetra-chloride. It adopts a pinched cone conformation, which leads to an open cavity. The two opposite aromatic rings bearing formyl groups are almost parallel, making a dihedral angle of 29.1 (2)°. The other pair of opposite rings are close to being perpendicular, making a dihedral angle of 73.6 (1)°. Adjacent rings are almost perpendicular, making dihe ...[more]

PMID: 23476597

Similar Datasets

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

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

25,26,27,28-Tetra-butoxy-5,11,17,23-tetra-tert-butyl-calix[4]arene chloro-form tetra-solvate dihydrate.

Project description:The title compound, C(60)H(88)O(4)·4CHCl(3)·2H(2)O, is the alkyl-ated product of 5,11,17,23-tetra-tert-butyl-calix[4]arene. It adopts a distorted cone conformation which leads to an open cavity. All the phenolic rings are tilted so that their tert-butyl groups are pitched away from the calix cavity. Two opposite aromatic rings are close to being perpendicular to one another [dihedral angle 85.0?(2)°], while the other pair of opposite rings is almost parallel [dihedral angle 8.1?(2)°], and adjacent phenolic rings are almost perpendicular [dihedral angles 82.4?(1) or 87.9?(1)°]. In the crystal, the water molecule and calixarene interact by way of O-H?O hydrogen bonds.

| S-EPMC2969488 | biostudies-literature

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].

| S-EPMC2969344 | biostudies-literature

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

Project description: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.

| S-EPMC2960888 | 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

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

Project description:The title compound, C62H76O5, known to be one of the most versatile synthetic precursors/inter-mediates of calix[5]arene derivatives, adopts an approximate Cs -symmetric cone-in conformation. The aryl-oxybenzyl ring is tilted in such a way that the p-tert-butyl group fills the macrocycle cavity, while the benzyl group moves away from the cavity axis. In the crystal, this conformational arrangement is secured by intra- and inter-molecular O-H?O hydrogen bonds forming inversion dimers. Four tert-butyl groups are disordered over two orientations, with occupancy ratios of 0.745?(6):0.255?(6), 0.837?(5):0.163?(5), 0.850?(5):0.150?(5) and 0.845?(8):0.155?(8).

| S-EPMC3589006 | 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

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

5,17-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