Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,5-Bis(2,4-di-tert-butyl-phen-oxy)phthalonitrile.

ABSTRACT: In the title compound, C(36)H(44)N(2)O(2), the dihedral angles between the phthalonitrile ring and the two di-tert-butyl-benzene rings are 68.134 (8) and 70.637 (11)°. The two nitrile groups are almost coplanar with the phthalonitrile ring except for one of the N atoms which deviates from the plane by 0.125 (4) Å. One of the tert-butyl groups is disordered over two orientations, with refined occupancies of 0.814 (6) and 0.186 (6). Intra-molecular C-H⋯O inter-actions stabilize the molecular structure. The crystal packing is stabilized by inter-molecular C-H⋯N inter-actions.

SUBMITTER: van Tonder JH

PROVIDER: S-EPMC3051978 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4,5-Bis(4-meth-oxy-phen-oxy)phthalonitrile.

Project description:The title compound, C(22)H(16)N(2)O(4), was obtained unintentionally as the product of an attempted synthesis of a new phthalocyanine. The dihedral angles formed by the central benzene ring with the aromatic rings of the meth-oxy-phen-oxy groups are 85.39?(5) and 64.19?(5)°.

| S-EPMC2983375 | biostudies-literature

{2-[Bis(2,4-di-tert-butyl-phen-oxy)phosphan-yloxy-κP]-3,5-di-tert-butyl-phenyl-κC}[(1,2,5,6-η)-cyclo-octa-1,5-diene]rhodium(I) toluene monosolvate.

Project description:The reaction of (η(3)-all-yl)[(1,2,5,6-η)-cyclo-octa-1,5-diene]rhodium(I) with tris-(2,4-di-tert-butyl-phen-yl)phosphite in toluene produces the title compound, [Rh(C(42)H(62)O(3)P)(C(8)H(12))]·C(7)H(8), by spontaneous metallation at one of the nonsubstituted phenyl ortho-C atoms of the phosphite mol-ecule. The coordination geometry at the Rh(I) ion is distorted square-planar. The toluene solvent mol-ecule is disordered over two different orientations, with site-occupation factors of 0.810 (2) and 0.190 (2).

| S-EPMC3274931 | biostudies-literature

Tris(2,4-di-tert-butyl-phen-yl) phosphate.

Project description:The title compound, C(42)H(63)O(4)P, was isolated from the leaves of Vitex negundo. Two of the tert-butyl groups are disordered over two orientations with occupancy ratios of 0.57 (1):0.43 (1) and 0.67 (1):0.33 (1). Several intra-molecular C-H⋯O inter-actions are observed in the mol-ecular structure.

| S-EPMC3008051 | biostudies-literature

Di-tert-butyl N-[2,6-bis-(methoxy-meth-oxy)phen-yl]imino-diacetate.

Project description:The title mol-ecule, C(20)H(31)NO(8), has pseudo-C2 symmetry about the C-N bond, with the bis-(tert-butoxy-carbon-yl)amino group twisted from the benzene ring plane by ca 60° and the bulky tert-butoxy-carbonyl (Boc) groups are orientated away from the substituted aniline group. As part of an anti-bacterial drug discovery programme furnishing analogues of platensimycin, we unexpectedly synthesized the bis-Boc-protected aniline.

| S-EPMC2968827 | biostudies-literature

2,4-Di-tert-butyl-6-[1-(3,5-di-tert-butyl-2-hydroxy-phen-yl)eth-yl]phenyl 4-methyl-benzene-sulfonate.

Project description:The title compound, C(37)H(52)O(4)S, was obtained by the reaction of 6,6'-(ethane-1,1-di-yl)bis-(2,4-di-tert-butyl-phenol) and 4-methyl-benzene-1-sulfonyl chloride. The mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond. Two of the tert-butyl groups are disordered over two sets of sites with occupancies 0.530?(15)/0.470?(15) and 0.615?(11)/0.385?(11).

| S-EPMC2968069 | biostudies-literature

(2-tert-Butyl-3-phenyl-2,3-di-hydro-isoxazole-4,5-di-yl)bis-(phenyl-methanone).

Project description:The phenyl and tert-butyl groups of the title compound, C27H25NO3, exhibit a trans configuration in agreement with the stereochemistry of the Z phenyl-N-tert-butyl-nitrone starting material. The attached carbonyl groups are not coplanar with the neighboring di-hydro-isoxazole ring and the phenyl rings they are bonded to, with torsion angles of 59.26 (8), 17.53 (11), 16.52 (12) and 52.86 (7)°. The dihedral angle between the di-hydro-isoxazole ring and the directly attached phenyl group is 86.86 (8)°. There are two nonclassical inter-molecular C-H⋯O hydrogen-bonding inter-actions that operate together with an inter-molecular C-H⋯π inter-action to form a supramolecular architecture in the crystal system.

| S-EPMC3793779 | biostudies-literature

A triclinic polymorph of bis-(?-di-tert-butyl-phosphanido)bis-[(di-tert-butyl-phosphane)palladium(I)].

Project description:A new polymorph of the title compound, [Pd(2)(C(8)H(18)P)(2)(C(8)H(19)P)(2)], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992 ?), J. Organo-met. Chem.423, 263-270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd(2)(?-P)(2) core (r.m.s. deviation = 0.003?Å). The Pd-Pd distance of 2.5988?(5)?Å is within the range of a Pd(I)-Pd(I) bond. The mol-ecules of both polymorphs are located on a crystallographic centre of inversion. The mol-ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different.

| S-EPMC3379177 | biostudies-literature

5,15-Bis(3,5-di-tert-butyl-phen-yl)-10,20-bis-(phenyl-ethyn-yl)porphyrin.

Project description:In the centrosymmetric title compound, C(64)H(62)N(4), the two phenyl-ethynyl groups lie at diagonal meso positions. The 24-membered porphyrin has in-plane distortion with respect to the mean plane of the macrocycle and two intra-ring bifurcated N-H?(N,N) hydrogen bonds occur. The dihedral angles between the phenyl rings in the phenyl-ethynyl group and the 3,5-bis-(tert-but-yl)phenyl group with respect to the mean plane of the porphyrin are 17.2?(2) and 59.2?(3)°. The tert-butyl groups are disordered over two sets of sites in a 0.661?(13):0.339?(13) ratio.

| S-EPMC2972159 | biostudies-literature

Di-tert-butyl (1,1'-binaphthyl-2,2'-di-oxy)diacetate.

Project description:In the crystal structure of the title compound, C(32)H(34)O(6), the mol-ecule is located on a twofold rotation axis. The two naphthyl fused-ring systems are aligned at 72.6 (1)°. Weak intermolecular C-H⋯O hydrogen bonding is present in the crystal structure.

| S-EPMC2968877 | biostudies-literature

Ethyl 2,5-di-tert-butyl-5-eth-oxy-4-oxo-4,5-di-hydro-1H-pyrrole-3-carboxyl-ate.

Project description:The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent mol-ecules, in which the carbeth-oxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3?(2) and 156.0?(2)°]. In the crystal, mol-ecules form chains along [101] through N-H?O hydrogen bonds.

| S-EPMC3685036 | 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