Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(1-Adamant-yl)(2-methyl-phen-yl)methanone.

ABSTRACT: In the title compound, C(18)H(22)O, the dihedral angle between the carbonyl and benzene planes is 69.11?(6)°. In the adamantyl group, the three fused cyclo-hexane rings have almost ideal chair conformations, with C-C-C angles in the range 108.14?(11)-110.50?(11)°. No specific inter-molecular inter-actions (other than van der Waals inter-actions) are present in the crystal.

SUBMITTER: Babjakova E

PROVIDER: S-EPMC3011809 | biostudies-other | 2010

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(1-Adamant-yl)(2-methyl-phen-yl)methanone.

Babjaková Eva E Nečas Marek M Vícha Robert R

Acta crystallographica. Section E, Structure reports online 20101124 Pt 12

In the title compound, C(18)H(22)O, the dihedral angle between the carbonyl and benzene planes is 69.11 (6)°. In the adamantyl group, the three fused cyclo-hexane rings have almost ideal chair conformations, with C-C-C angles in the range 108.14 (11)-110.50 (11)°. No specific inter-molecular inter-actions (other than van der Waals inter-actions) are present in the crystal. ...[more]

PMID: 21589571

Similar Datasets

(1-Adamant-yl)(3-amino-phen-yl)methanone.

Project description:In the crystal sructure of the title compound, C(17)H(21)NO, the mol-ecular packing is stabilized by inter-molecular N-H?O hydrogen bonds and additional weak N-H?? inter-actions, forming chains that propagate along the b axis. Conjugation of the carbonyl group and the benzene ring is rather attenuated due to a twisting of the carbonyl group from the plane of the benzene ring [torsion angle = 27.1?(2)°].

| S-EPMC3238865 | biostudies-other

(4-Hy-droxy-3,5-di-methyl-phen-yl)(phen-yl)methanone.

Project description:In the mol-ecule of the title compound, C15H14O2, the dihedral angle between the benzene and phenyl rings is 61.27?(8)°. In the crystal, O-H?O and weak C-H?O hydrogen bonds link the mol-ecules into chains extending along the c-axis direction.

| S-EPMC3884333 | biostudies-literature

(4-Fluoro-phen-yl)(4-hy-droxy-3-methyl-phen-yl)methanone.

Project description:In the title compound, C14H11FO2, the two benzene rings are not coplanar, with a dihedral angle of 57.45?(12)° between their planes. In the crystal, mol-ecules are linked by an O-H?O hydrogen bond, forming a 21 helical chain along the b axis.

| S-EPMC3914103 | biostudies-literature

(5-Bromo-2-methyl-phen-yl)(4-eth-oxy-phen-yl)methanone.

Project description:In the title compound, C(16)H(15)BrO(2), the dihedral angle between the benzene rings is 68.5?(2)°. In the crystal structure, mol-ecules are linked by weak C-H?O hydrogen bonds into chains parallel to the b axis.

| S-EPMC3007335 | biostudies-literature

(4-Fluoro-phen-yl)(2-hy-droxy-5-methyl-phen-yl)methanone.

Project description:In the title compound, C14H11FO2, the dihedral angles beteen the central C3O ketone residue and the fluoro- and hy-droxy-substituted benzene rings are 50.44?(9) and 12.63?(10)°, respectively. The planes of the benzene rings subtend a dihedral angle of 58.88?(9)° and an intra-molecular O-H?O hydrogen bond closes an S(6) ring. No directional inter-actions beyond van der Waals packing contacts were identified in the crystal structure.

| S-EPMC3998389 | biostudies-literature

(1-Adamant-yl){4-[(2-chloro-9-isopropyl-9H-purin-6-yl)aminometh-yl]phen-yl}methanone trichloro-methane solvate.

Project description:In the title compound, C(26)H(30)ClN(5)O·CHCl(3), the purine mol-ecule consists of essentially planar benzene and purine ring systems [maximum deviation 0.010?(4)?Å for both ring systems] forming a dihedral angle of 85.52?(9)°. Inter-molecular N-H?N hydrogen bonds link adjacent mol-ecules into centrosymmetric dimers. The structure also contains inter-molecular C-H?O and C-H?N inter-actions. The benzene rings form offset face-to-face ?-? stacking inter-actions with an inter-planar distance of 3.541?(4)?Å and a centroid-to-centroid distance of 4.022?(4)?Å.

| S-EPMC2969555 | biostudies-literature

Bis[4-(diphenyl-methyl-eneamino)phen-yl]methanone.

Project description:The title mol-ecule, C(39)H(28)N(2)O, is a well known dendron used in the synthesis of phenyl-azomethine dendrimers. The central benzophenone core is twisted, as expected, due to hindrance between H atoms: the dihedral angle between core benzene rings is 54.49?(5)°, identical to that of the stable polymorph of benzophenone (56°). For the same reason, phenyl groups substituting imine C atoms make a large dihedral angle, although similar for each imine: 71.83?(6) and 67.64?(5)°. The six aromatic rings in the mol-ecule thus seem to be quite randomly oriented, and such an arrangement is not favorable for efficient stacking inter-actions in the crystal. The same behaviour is observed in the vast majority of diphenyl-imino-containing organics. The low triclinic crystal symmetry may be a consequence of these features.

| S-EPMC2979505 | biostudies-literature

(Biphenyl-4-yl)[2-(4-methyl-benzo-yl)phen-yl]methanone.

Project description:In the title compound, C(27)H(20)O(2), the central benzene ring makes dihedral angles of 64.86 (7) and 70.35 (7)° with the methyl-substituted ring and the biphenyl ring system, respectively. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, which link the mol-ecules into chains parallel to the b axis.

| S-EPMC3238933 | biostudies-literature

(4-Meth-oxy-phen-yl)(4-methyl-cyclo-hex-yl)methanone.

Project description:The title compound, C(15)H(20)O(2), crystallizes with two independent mol-ecules of similar geometry in the asymmetric unit. The cyclo-hexyl ring adopts a chair conformation in each mol-ecule. In the crystal, mol-ecules related by translation are linked into chains along the a axis via weak C-H?O inter-actions.

| S-EPMC3470209 | biostudies-literature

(4-Methyl-phen-yl)[1-(4-methyl-phen-yl)-3-(5-nitro-2-fur-yl)-1H-pyrazol-4-yl]methanone.

Project description:In the title pyrazole compound, C(22)H(17)N(3)O(4), an intra-molecular C-H?O contact generates a seven-membered ring, producing an S(7) ring motif. The furan and pyrazole rings are essentially planar [maximum deviations = 0.004?(1) and 0.004?(2)?Å, respectively] and are almost coplanar, making a dihedral angle of 3.75?(10)°. One of the methyl-phenyl groups is inclined to the pyrazole ring, as indicated by the dihedral angle of 48.41?(9)°. In the crystal structure, mol-ecules are linked into chains along [10] by C-H?O contacts. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance = 3.4437?(10)?Å].

| S-EPMC2972131 | 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