Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,3,5-Tri-p-tolyl-pentane-1,5-dione.

ABSTRACT: In the crystal structure of the title compound, C(26)H(26)O(2), the dihedral angle between the tolyl rings at each end of the 1,5-dione chain is 70.3 (1)°; the tolyl group at the middle of the chain makes dihedral angles of 67.8 (2) and 85.1 (2)° with the terminal rings. One benzene C atom and one methyl-ene C atom inter-act with a carbonyl O atom of an adjacent mol-ecule through C-H⋯O hydrogen bonds, forming chains in the crystal.

SUBMITTER: Shen YL

PROVIDER: S-EPMC2959968 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

1,3,5-Tri-p-tolyl-pentane-1,5-diol.

Project description:In the title compound, C26H30O2, the central benzene ring forms dihedral angles of 14.85?(15) and 28.17?(14)° with the terminal benzene rings. The dihedral angle between the terminal benzene rings is 32.14?(13)°. The crystal packing exhibits two strong inter-molecular O-H?O hydrogen bonds, forming directed four-membered co-operative rings. A region of disordered electron density, most probably disordered ethyl acetate solvent mol-ecules, occupying voids of ca 519?Å(3) for an electron count of 59, was treated using the SQUEEZE routine in PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement. The structure was refined as an inversion twin [absolute structure parameter = -0.3?(4)].

| S-EPMC3998290 | biostudies-literature

3-(3-Bromo-4-methoxy-phen-yl)-1,5-diphenyl-pentane-1,5-dione.

Project description:In the title compound, C(24)H(21)BrO(3), the central bromo-methoxy-benzene ring forms dihedral angles of 63.6?(1) and 60.3?(1)° with the terminal phenyl rings, while the angle between the two phenyl rings is 25.8?(1)°. The crystal structure is stabilized by weak C-H?Br and C-H?O hydrogen bonds, and C-H?? and ?-? stacking [centroid-centroid distance = 3.910?(3)?Å] inter-actions.

| S-EPMC2984057 | biostudies-literature

1,5-Bis(4-chloro-phen-yl)-3-(2-thien-yl)pentane-1,5-dione.

Project description:In the title mol-ecule, C(21)H(16)Cl(2)O(2)S, the five-membered ring is rotationally disordered between two orientations in a 1:1 ratio. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules related by translation along the a axis into chains, which are further combined into layers parallel to the bc plane via C-H⋯π inter-actions. The crystal studied was a racemic twin with a 0.37 (19):0.63 (19) domain ratio.

| S-EPMC2959928 | biostudies-literature

1,5-Dimethyl-2-nitro-imino-1,3,5-tri-azinane.

Project description:The asymmetric unit of the title compound, C(5)H(11)N(5)O(2), contains two independent mol-ecules. The two triazine rings adopt envelope conformations. Intra-molecular C-H?N and N-H?O hydrogen bonds result in the formation of two five- and two six-membered rings which are nearly planar; in addition, they are also nearly coplanar. In the crystal structure, inter-molecular N-H?N, C-H?N and C-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2962141 | biostudies-literature

1,5-Bis(4-chloro-phen-yl)-3-(4-methyl-phen-yl)pentane-1,5-dione.

Project description:In the title mol-ecule, C24H20Cl2O2, the central methyl-benzene ring forms dihedral angles of 42.47?(10) and 34.34?(10)° with the terminal 4-chloro-phenyl fragments. The dihedral angle between the chloro-benzene rings is 34.45?(11)°. A weak intra-molecular C-H?O inter-action generates an S(6) ring motif. The crystal packing exhibits weak C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC3790380 | biostudies-literature

3-(4-Hy-droxy-phen-yl)-1,5-bis-(pyridin-2-yl)pentane-1,5-dione.

Project description:In the title mol-ecule, C21H18N2O3, the pyridine rings make a dihedral angle of 13.1?(1)°. The phenyl ring is approximately perpendicular to both of them, forming dihedral angles of 87.4?(1)and 81.9?(1)°. In the crystal, pairs of O-H?N hydrogen bonds link the mol-ecules into centrosymmetric dimers. Additional C-H?O, ?-? [centroid-centroid distance = 3.971?(2)?Å] and C-H?? inter-actions consolidate the dimers into a three-dimensional network.

| S-EPMC3790437 | biostudies-literature

1,5-Bis(thio-phen-2-yl)-3-(2,4,5-trimeth-oxy-phen-yl)pentane-1,5-dione.

Project description:In the title 1,5-diketone compound, C(22)H(22)O(5)S(2), the benzene ring makes dihedral angles of 41.51?(6) and 25.83?(6)° with the two thio-phene rings, while the dihedral angle between the thio-phene rings is 26.67?(7)°. An intra-molecular C-H?O inter-action generates an S(9) ring motif. In the crystal, mol-ecules are linked into a three-dimensional network by weak C-H?O and C-H?? inter-actions, and a ?-? inter-action with a centroid-centroid distance of 3.6527?(8)?Å.

| S-EPMC3239053 | biostudies-literature

1,5-Bis(4-chloro-phen-yl)-3-[4-(dimethyl-amino)phen-yl]pentane-1,5-dione.

Project description:In the title mol-ecule, C(25)H(23)Cl(2)NO(2), the central benzene ring forms dihedral angles of 81.88?(7) and 89.22?(7)° with the two 4-chloro-phenyl fragments. The crystal packing exhibits weak inter-molecular C-H?O hydrogen bonds and ?-? inter-actions [centroid-centroid distance 3.724?(3)?Å].

| S-EPMC2968596 | biostudies-literature

1,5-Bis(4-bromo-phen-yl)-3-phenyl-pentane-1,5-dione.

Project description:The asymmetric unit of the title compound, C(23)H(18)Br(2)O(2), contains two independent mol-ecules with slightly different conformations. In the absence of classical inter-molecular inter-actions, the crystal packing is stabilized by van der Waals forces.

| S-EPMC2960541 | biostudies-other

Tri-p-tolyl-phosphine.

Project description:In the title compound C(21)H(21)P, the P atom is situated on a crystallographic threefold rotatory-inversion axis, resulting in threefold rotation symmetry of the title compound. The dihedral angles between the symmetry-related benzene rings are 87.40?(18)°.

| S-EPMC2960611 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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