Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3-Bis(propan-2-yl)naphthalene.

ABSTRACT: In the title compound, C(16)H(20), one of the isopropyl groups shows almost equal displacements [1.252 (1) and -1.270 (1) Å] of its methyl-C atoms from the mean plane of the naphthalene ring system, while the other shows asymmetric displacements [1.586 (2) and -0.315 (1) Å]. In the crystal, the mol-ecules are linked into sheets lying in the ab plane by three C-H⋯π contacts, two involving donors belonging to the isopropyl groups and the third a donor atom from the naphthalene ring system. The different orientations of the isopropyl groups might be attributed to the fact that the C-H⋯π inter-action involving one of them is enhanced by the C-H⋯π inter-action involving the aromatic ring.

SUBMITTER: Schroder B

PROVIDER: S-EPMC3238981 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(Adamantan-1-yl)-1,3-bis-(4-methyl-phen-yl)propan-2-ol.

Project description:The conformation of the title compound, C27H34O, is stabilized by a weak intra-molecular C-H?? inter-action. The dihedral angle between the benzene rings is 54.79?(4)°. The adamantane cage consists of three fused cyclo-hexane rings in classical chair conformations, with C-C-C angles in the range 107.75?(10)-111.35?(9)°. Although the mol-ecule contains a hy-droxy group as a conceivable hydrogen-bond donor, this group is sterically hindered by bulky substituents and no hydrogen bonds are observed in the crystal structure.

| S-EPMC3588353 | biostudies-literature

2-[2,6-Bis(propan-2-yl)phen-yl]-1,3-di-cyclo-hexyl-guanidine.

Project description:In the title asymmetric di-cyclo-hexyl-phenyl-guanidine, C25H41N3, the central guanidine C atom deviates by only 0.004?(2)?Å from the central plane defined by the three N atoms. The benzene and the cyclo-hexyl rings are rotated out of the central plane of the N3C unit by 85.63?(12)° (benzene) and 51.52?(9) and 49.37?(12)° (cyclohexyl). The crystal packing features only by van der Waals inter-actions.

| S-EPMC4120537 | biostudies-literature

2,3-Dibromo-1,3-bis-(4-chloro-phen-yl)propan-1-one.

Project description:In the title compound, C(15)H(10)Br(2)Cl(2)O, the terminal benzene rings make a dihedral angle of 31.1?(2)° with each other. In the crystal, mol-ecules are stacked along the a axis and consolidated by C-H?? inter-actions. Short Cl?Cl [3.1140?(17)?Å] and Br?Cl [3.4565?(13)?Å] contacts are observed.

| S-EPMC3011542 | biostudies-literature

2,3-Dibromo-1,3-bis-(4-fluoro-phen-yl)propan-1-one.

Project description:In the title compound, C(15)H(10)Br(2)F(2)O, the dihedral angle between the two 3-fluoro-substituted benzene rings is 5.7 (5)°. The two bromine substituents on the chalcone moiety are close to anti as the Br-C-C-Br torsion angle is 176.9 (7)°. Weak C-Br⋯π inter-actions may contribute to the crystal stability.

| S-EPMC3007578 | biostudies-literature

1,3-Bis{[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]sulfan-yl}propan-2-one.

Project description:In the distorted W-shaped mol-ecule of the title compound, C(17)H(12)N(6)O(3)S(2), a twofold axis passes through the carbonyl group. The mol-ecules stack in the crystal through ?-? inter-actions [centroid-centroid distance = 3.883?Å] and weak C-H?N hydrogen-bonding inter-actions, forming a three-dimensional architecture.

| S-EPMC3051430 | biostudies-literature

1,3-Bis{[(4-methyl-phen-yl)sulfon-yl]-oxy}propan-2-yl 4-methyl-benzene-sulfonate.

Project description:In the title sulfonate derivative, C(24)H(26)O(9)S(3), all atoms apart from those of one of the 4-methyl-benzene-sulfonate residues lie approximately in a disc; the dihedral angles between the approximately orthogonal benzene ring and those in the plane are 74.53 (9) and 67.79 (11)°. In the crystal, mol-ecules are consolidated into the three-dimensional architecture by C-H⋯O inter-actions. One of the 4-methyl-benzene-sulfonate residues is disordered over two almost parallel positions; the major component refined to a site-occupancy factor of 0.918 (2).

| S-EPMC3297952 | biostudies-literature

Bis[?-2-(2,4-difluoro-phen-yl)-1,3-bis-(1H-1,2,4-triazol-1-yl)propan-2-olato]dicopper(II) bis-(perchlorate).

Project description:The title complex, [Cu(2)(C(13)H(11)F(2)N(6)O)(2)](ClO(4))(2), which was hydro-thermally synthesized, contains a binuclear copper cluster (2 symmetry) with a Cu(2)O(2) rhombus [Cu-O = 1.927?(2)?Å] formed by donation of two O atoms from two chelate rings. The tridentate function of each ligand is completed by two N atoms coordinated to the two Cu(II) atoms [Cu-N = 1.933?(2)?Å]. The separation distance of two Cu(II) atoms in a cluster is 2.988?(1)?Å. The dihedral angle between the six-membered chelate rings is 2.13?(9)°. The perchlorate counter-anion is disordered over two sites in a 0.58?(10):0.42?(10) ratio.

| S-EPMC2984043 | biostudies-literature

Bis(3-amino-propan-1-aminium) naphthalene-1,5-disulfonate dihydrate.

Project description:In the title hydrated salt, 2C(3)H(11)N(2) (+)·C(10)H(6)O(6)S(2) (2-)·2H(2)O, the anion lies on a center of inversion; its sulfonate -SO(3) group features one S-O bond that is longer than the other two. The O atom of this longer bond is the hydrogen-bond acceptor to the amino H atom of one cation and the ammonium H atom of another cation. In the crystal, N-H?O and O-H?O hydrogen bonds link the cations, anions and water mol-ecules into a three-dimensional network.

| S-EPMC3344670 | biostudies-literature

rac-2-Bromo-3-eth-oxy-1,3-bis-(4-methoxy-phen-yl)propan-1-one.

Project description:In the racemic (S,S/R,R) title compound, C(19)H(21)BrO(4), the two benzene rings are almost coplanar to each other, forming a dihedral angle of 3.58 (10)°. The crystal packing is strengthened by inter-molecular Br-O [2.9800 (16) Å] short contacts, which link the molecules into infinite one-dimensional chains along [001].

| S-EPMC2967939 | biostudies-literature

[?-1,3-Bis(3,5-dimethyl-1H-pyrazol-1-yl-?N)propan-2-olato-?O:O]bis-[(ethanol-?O)zinc(II)] bis-(perchlorate).

Project description:In the centrosymmetric dinuclear title complex, [Zn(2)(C(13)H(19)N(4)O)(2)(C(2)H(5)OH)(2)](ClO(4))(2), the Zn(II) atom is in a distorted trigonal-bipyramidal coordination geometry. The equatorial plane is constructed by one N atom and one O atom from two 1,3-bis-(3,5-dimethyl-pyrazol-1-yl)propan-2-olate (bppo) ligands and one O atom from an ethanol mol-ecule. One N atom and one O atom from the two bppo ligands occupy the axial positions. Inter-molecular O-H?O hydrogen bonds between the ethanol mol-ecules and perchlorate anions, and O?? inter-actions between the perchlorate anions and pyrazole rings [O?centroid distances = 3.494?(3) and 3.413?(3)?Å], lead to a chain structure along [010].

| S-EPMC3011605 | 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