Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(Anthracen-9-yl)(piperidin-1-yl)-methanone.

ABSTRACT: The title compound, C(20)H(19)NO, is a substructure of CP-640186, a potent inhibitor of mammalian acetyl-coenzyme A carboxyl-ases. In the crystal structure, the amide group forms a dihedral angle of 87.0?(1)° with the plane of the anthracene unit and the piperidine ring adopts a chair conformation. Mol-ecules are arranged into layers parallel to (100) and adjacent anthracene units within layers form dihedral angles of 13.2?(1)°. C-H?O inter-actions from the piperidine rings to the C=O group of the amide are observed between layers.

SUBMITTER: Hu HY

PROVIDER: S-EPMC2959661 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(Anthracen-9-yl)(piperidin-1-yl)-methanone.

Hu Hua-You HY Huang Yu-Cheng YC Yu Hai-Tao HT Zhang Yan Y

Acta crystallographica. Section E, Structure reports online 20081015 Pt 11

The title compound, C(20)H(19)NO, is a substructure of CP-640186, a potent inhibitor of mammalian acetyl-coenzyme A carboxyl-ases. In the crystal structure, the amide group forms a dihedral angle of 87.0 (1)° with the plane of the anthracene unit and the piperidine ring adopts a chair conformation. Mol-ecules are arranged into layers parallel to (100) and adjacent anthracene units within layers form dihedral angles of 13.2 (1)°. C-H⋯O inter-actions from the piperidine rings to the C=O group of t ...[more]

PMID: 21580982

Similar Datasets

Bis(piperidin-1-yl)methanone.

Project description:The title compound, C(11)H(20)N(2)O, is a urea derivative bearing two piperidine moieties in place of the amino groups. The mol-ecule shows approximate non-crystallographic C(2) symmetry. The six-membered rings adopt (1)C(4) and (4)C(1) conformations and their mean planes make a dihedral angle of 35.87?(5)°. In the crystal, inter-molecular C-H?O contacts connect the mol-ecules into infinite strands along the a axis.

| S-EPMC3051571 | biostudies-literature

(2-Chloro-3,5-dinitro-phen-yl)(piperidin-1-yl)methanone.

Project description:In the title compound, C(12)H(12)ClN(3)O(5), the piperidine ring adopts a chair conformation. One of the nitro groups is almost coplanar with the aromatic ring [O-N-C-C = -1.4?(2)°], whereas the other one is significantly twisted out of the ring plane [O-N-C-C = 34.7?(2)°]. The crystal packing is stabilized by inter-molecular ?-? stacking inter-actions with centroid-centroid distances of 3.579?(3)?Å.

| S-EPMC3089352 | biostudies-literature

Crystal structure of the adduct (4-chloro-phen-yl)(4-hy-droxy-piperidin-1-yl)methanone-(4-chloro-phen-yl)(piperidin-1-yl)methanone (0.75/0.25).

Project description:In the title compound, 0.75C12H14ClNO2·0.25C12H14ClNO, which is an adduct comprising 0.75 4-hy-droxy-piperidin-1-yl or 0.25 4-piperidin-1-yl substituents on a common (4-chloro-phen-yl)methanone component; the dihedral angles between the benzene ring and the two piperidine rings are 51.6?(3) and 89.5?(7)°, respectively. The hy-droxy-piperidine ring is in a bis-ectional oriention (bi) with the phenyl ring. In the crystal, inter-molecular O-H?O hydrogen bonds between the hy-droxy-piperidine group and the keto O atom lead to the formation of chains extending along the c- axis direction.

| S-EPMC4645011 | biostudies-literature

Crystal structure of (4-chloro-phen-yl)(4-methyl-piperidin-1-yl)methanone.

Project description:The title compound, C13H16ClNO, contains a methyl-piperidine ring in the stable chair conformation. The mean plane of the twisted piperidine ring subtends a dihedral angle of 39.89?(7)° with that of the benzene ring. In the crystal, weak C-H?O inter-actions link the mol-ecules along the a-axis direction to form infinite mol-ecular chains. H?H inter-atomic inter-actions, C-H?O inter-molecular inter-actions and weak dispersive forces stabilize mol-ecular packing and form a supra-molecular network, as established by Hirshfeld surface analysis.

| S-EPMC7133048 | biostudies-literature

Crystal structure of (4-hy-droxy-piperidin-1-yl)(4-methyl-phen-yl)methanone.

Project description:In the title compound, C13H17NO2, the dihedral angle between the planes of the piperidine and benzene rings is 51.7?(2)°. The bond-angle sum around the N atom [359.8?(3)°] indicates sp (2) hybridization of the atom. In the crystal, O-H?O hydrogen bonds link the mol-ecules, forming chains along [001].

| S-EPMC4645002 | biostudies-literature

Crystal structure of [4-(chloro-meth-yl)phen-yl](4-hy-droxy-piperidin-1-yl)methanone.

Project description:The title compound, C13H16ClNO2, crystallized with two independent mol-ecules in the asymmetric unit (A and B). The piperidinol ring in mol-ecule B is disordered over two positions with a site occupancy ratio of 0.667 (5):0.333 (5). In both mol-ecules these rings have a chair conformation, including the minor component in mol-ecule B. Their mean planes are inclined to the benzene ring by 45.57 (13)° in mol-ecule A, and by 50.5 (4)° for the major component of the piperidine ring in mol-ecule B. In the crystal, the individual mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains of A and B mol-ecules along the [100] direction. The chains are inter-linked by C-H⋯O hydrogen bonds, forming ribbons.

| S-EPMC4647401 | biostudies-literature

Crystal structure of (4-hy-droxy-piperidin-1-yl)[4-(tri-fluoro-meth-yl)phen-yl]methanone.

Project description:The title compound, C13H14NO2F3, crystallises with two mol-ecules, A and B, in the asymmetric unit, with similar conformations. The dihedral angles between the piperidine and phenyl rings are 83.76 (2) and 75.23 (2)° in mol-ecules A and B, respectively. The bond-angle sums around the N atoms [359.1 and 359.7° for mol-ecules A and B, respectively] indicate sp (2) hybridization for these atoms. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into separate [100] chains of A and B mol-ecules. The chains are cross-linked by C-H⋯O inter-actions, generating alternating (001) sheets of A and B mol-ecules.

| S-EPMC4647357 | biostudies-literature

(2,6-Difluoro-phen-yl)(4-methyl-piperidin-1-yl)methanone.

Project description:In the title compound, C(13)H(15)F(2)NO, the piperidine ring adopts a chair conformation. The dihedral angle between the least-squares plane of the piperidine ring and the benzene ring is 48.75?(7)°. In the crystal structure, the mol-ecules are connected via C-H?O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC3200831 | biostudies-other

4-[4-(Piperidin-1-yl)piperidin-1-yl]benzonitrile.

Project description:In the title compound, C(17)H(23)N(3), both piperidine rings adopt chair conformations. In the crystal packing, intermolecular C-H?N hydrogen bonds and C-H?? interactions are present.

| S-EPMC2979720 | biostudies-literature

[2-Chloro-3-nitro-5-(tri-fluoro-meth-yl)phen-yl](piperidin-1-yl)methanone: structural characterization of a side product in benzo-thia-zinone synthesis.

Project description:1,3-Benzo-thia-zin-4-ones (BTZs) are a promising new class of anti-tuberculosis drug candidates, some of which have reached clinical trials. The title compound, the benzamide derivative [2-chloro-3-nitro-5-(tri-fluoro-meth-yl)phen-yl](piper-id-in-1-yl)methanone, C13H12ClF3N2O3, occurs as a side product as a result of competitive reaction pathways in the nucleophilic attack during the synthesis of the BTZ 8-nitro-2-(piperidin-1-yl)-6-(tri-fluoro-meth-yl)-1,3-benzo-thia-zin-4-one, following the original synthetic route, whereby the corresponding benzoyl iso-thio-cyanate is reacted with piperidine as secondary amine. In the title compound, the nitro group and the nearly planar amide group are significantly twisted out of the plane of the benzene ring. The piperidine ring adopts a chair conformation. The tri-fluoro-methyl group exhibits slight rotational disorder with a refined ratio of occupancies of 0.972 (2):0.028 (2). There is structural evidence for inter-molecular weak C-H⋯O hydrogen bonds.

| S-EPMC7472761 | 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