Browse
Submit Data
Databases
API
Help

Dataset Information

11 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(1-Adamantylmeth-yl)-N-(2-chloro-9-isopropyl-9H-purin-6-yl)aniline.

ABSTRACT: The asymmetric unit of the title compound, C(25)H(30)ClN(5), consists of two mol-ecules with slightly different geometrical parameters. The dihedral angles between the purine and benzene rings are 39.54?(5) and 23.69?(5)° in the two mol-ecules. The adamantane cages consist of three fused cyclo-hexane rings in classical chair conformations, with C-C-C angles in the range 108?(2)-111?(2)°. In the crystal, mol-ecules are linked into dimers via two N-H?N hydrogen bonds.

SUBMITTER: Rouchal M

PROVIDER: S-EPMC2969425 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(1-Adamantylmeth-yl)-N-(2-chloro-9-isopropyl-9H-purin-6-yl)aniline.

Rouchal Michal M Nečas Marek M Vícha Robert R

Acta crystallographica. Section E, Structure reports online 20090624 Pt 7

The asymmetric unit of the title compound, C(25)H(30)ClN(5), consists of two mol-ecules with slightly different geometrical parameters. The dihedral angles between the purine and benzene rings are 39.54 (5) and 23.69 (5)° in the two mol-ecules. The adamantane cages consist of three fused cyclo-hexane rings in classical chair conformations, with C-C-C angles in the range 108 (2)-111 (2)°. In the crystal, mol-ecules are linked into dimers via two N-H⋯N hydrogen bonds. ...[more]

PMID: 21582935

Similar Datasets

(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

N-Benzyl-9-isopropyl-9H-purin-6-amine.

Project description:The asymmetric unit of the title compound, C15H17N5, consists of two mol-ecules in which the dihedral angles between the best planes of the purine ring system (r.m.s. deviations = 0.0060 and 0.0190?Å) and the benzene ring are 89.21?(3) and 82.14?(4)°. The mol-ecules within the asymmetric unit are linked into dimers by pairs of N-H?N hydrogen bonds. Weak C-H?? contacts and ?-? inter-actions [centroid-centroid = 3.3071?(1)?Å] further connect the mol-ecules into a three-dimensional network.

| S-EPMC3685095 | biostudies-literature

2-Chloro-N-ethyl-9-isopropyl-9H-purin-6-amine.

Project description:In the title compound, C(10)H(14)ClN(5), the purine ring system is essentially planar, with an r.m.s. deviation from the least-squares plane defined by the nine constituent atoms of 0.0063?(11)?Å. In the crystal, mol-ecules are linked by weak N-H?N and C-H?? inter-actions.

| S-EPMC3435794 | biostudies-other

2-Chloro-9-isopropyl-N,N-dimethyl-9H-purin-6-amine.

Project description:In the title compound, C(10)H(14)ClN(5), the imidazole and pyrimidine rings are essentially planar [maximum deviation = 0.0013?(14) and 0.0207?(13)?Å, respectively]. In the crystal, the mol-ecules are linked by weak C-H?N inter-actions into chains parallel to the c axis and the crystal packing is stabilized by additional weak C-H?N and C-H?Cl inter-actions.

| S-EPMC2979083 | biostudies-other

2-(1-Adamant-yl)-1-{4-[(2-chloro-9-isopropyl-9H-purin-6-yl)amino-meth-yl]phen-yl}ethanone.

Project description:The structure of the title compound, C(27)H(32)ClN(5)O, consists of two crystallographically independent conformers differing slightly in all geometric parameters. Both contain nearly planar purine and benzene ring systems [maximum deviations of 0.046?(3) and 0.005?(2)?Å, respectively], the dihedral angles between them being 76.44?(6) and 82.39?(6)°, and an adamantane cage consisting of three fused cyclo-hexane rings in almost ideal chair conformations, with C-C-C angles in the range 108.7?(2)-110.6?(2)°. The carbonyl plane and the benzene ring are almost coplanar [dihedral angles of 6.43?(9) and 0.64?(8)° in the two conformers]. The crystal structure is stabilized by inter-molecular N-H?N inter-actions that link adjacent mol-ecules into dimers and by some non-bonding contacts of the C-H?Cl type.

| S-EPMC2968337 | biostudies-other

2-Chloro-6-[(2,4-dimeth-oxy-benz-yl)amino]-9-isopropyl-9H-purine.

Project description:In the title compound, C17H20ClN5O2, the benzene ring and the purine ring system make a dihedral angle of 78.56?(4)°. In the crystal, mol-ecules are linked by pairs of N-H?N hydrogen bonds, forming inversion dimers. C-H?O and C-H?Cl contacts further link the mol-ecules, forming a three-dimensional network.

| S-EPMC3588409 | biostudies-literature

Diisopropyl {[(R)-2-(2-amino-6-chloro-9H-purin-9-yl)-1-methyl-eth-oxy]meth-yl}-phospho-nate.

Project description:In the title compound, C(15)H(25)ClN(5)O(4)P, the r.m.s. deviation for the purine ring system is 0.0165 Å. The coordination about the P atom is a distorted tetrahedron [O=P-O angles = 116.70 (6) and 109.87 (6)°]. In the crystal, molecules are linked by N-H⋯O hydrogen bonds, generating a three-dimensional network.

| S-EPMC3343918 | biostudies-literature

N-(2-Meth-oxy-benz-yl)-9-(oxolan-2-yl)-9H-purin-6-amine.

Project description:The title compound, C17H19N5O2, features an almost planar purine skeleton (r.m.s. deviation = 0.009?Å) substituted by a tetra-hydro-furan ring, which adopts an envelope conformation. The purine and benzene rings subtend a dihedral angle of 66.70?(3)°. In the crystal, pairs of N-H?N hydrogen bonds connect adjacent mol-ecules into inversion dimers. C-H?N, C-H?O, C-H?? and ?-? inter-actions [pyrimidine ring centroid-centroid distance = 3.3909?(1)?Å] connect the dimers into a three-dimensional architecture.

| S-EPMC3629632 | biostudies-literature

9-Chloro-methyl-9-[(9H-fluoren-9-yl)meth-yl]-9H-fluorene.

Project description:In the title compound, C(28)H(21)Cl, the dihedral angle between the two fluorene ring systems is 71.97?(4)°. There is an intra-molecular C-H?Cl hydrogen bond. In the crystal structure, the centroid-to-centroid distance between stacked fluorene ring systems is ca 4.22?Å, which indicates that there are no ?-? stacking inter-actions between them.

| S-EPMC2961556 | biostudies-literature

N-(9H-Fluoren-9-yl-idene)-4-methyl-aniline.

Project description:In the title compound, C(20)H(15)N, the fluorene unit is essentially planar [r.m.s. deviation 0.0334?Å] and the benzene ring bound to the imine N atom bears a methyl group which is nearly coplanar [dihedral angle 0.5?(1)°]. The dihedral angle between the substituent benzene ring and the 9H-fluoren-9-imine unit is 71.1?(3)°. Inter-molecular ?-? inter-actions between the benzene rings of adjacent fluorene units [centroid-centroid distance 3.8081?(13)?Å] are present in the crystal structure, resulting in a one-dimensional supra-molecular architecture.

| S-EPMC2969441 | 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