Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,6-Dichloro-7-isopropyl-7H-purine.

ABSTRACT: In the title mol-ecule, C(8)H(8)Cl(2)N(4), the essentially planar imidazole and pyrimidine rings [maximum deviations of 0.0030?(15) and 0.0111?(15)?Å, respectively] make a dihedral angle of 1.32?(8)°. In the crystal, the fused-ring systems are stacked approximately parallel to the bc plane, with a centroid-centroid distance between inversion-related pyrimidine rings of 3.5189?(9)?Å.

SUBMITTER: Hlouskova N

PROVIDER: S-EPMC3379198 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2,6-Dichloro-7-isopropyl-7H-purine.

Hloušková Nikola N Rouchal Michal M Nečas Marek M Vícha Robert R

Acta crystallographica. Section E, Structure reports online 20120502 Pt 6

In the title mol-ecule, C(8)H(8)Cl(2)N(4), the essentially planar imidazole and pyrimidine rings [maximum deviations of 0.0030 (15) and 0.0111 (15) Å, respectively] make a dihedral angle of 1.32 (8)°. In the crystal, the fused-ring systems are stacked approximately parallel to the bc plane, with a centroid-centroid distance between inversion-related pyrimidine rings of 3.5189 (9) Å. ...[more]

PMID: 22719396

Similar Datasets

8-(2-Hy-droxy-phen-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione.

Project description:The title compound, C(13)H(12)N(4)O(3), is an imidazole derivative featuring an annealed purine ring system. The benzimidazole-inspired moiety is essentially planar (r.m.s. of all fitted non-H atoms = 0.0205 Å). An intra-molecular O-H⋯N hydrogen bond occurs. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are observed, which connect the mol-ecules into chains along [110]. The shortest centroid-centroid distance between two aromatic systems is 3.7771 (11) Å.

| S-EPMC3200978 | biostudies-literature

Isopropyl 2-[2-(2,6-dichloro-anilino)phen-yl]acetate.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the NH group exhibits an intra-molecular hydrogen bond to the carbonyl O atom and no inter-molecular hydrogen bonding, in contrast with previous studies. The dihedral angle between the two benzene rings is 58.57?(5)°. The ester group is planar, the greatest deviation from planarity being 0.0135?(11)?Å for the ether O atom.

| S-EPMC2915375 | biostudies-other

2,6-Dichloro-benzaldehyde oxime.

Project description:In the title compound, C(7)H(5)Cl(2)NO, there are two mol-ecules in the asymmetric unit. The mol-ecules are essentially identical. Each mol-ecule is connected to a symmetry-related mol-ecule through an inversion center by O-H?N hydrogen bonds, building an R(2) (2)(6) graph-set motif.

| S-EPMC2959647 | biostudies-literature

2,6-Dichloro-aniline-4-(2,6-dichloro-anilino)-pent-3-en-2-one (1/2).

Project description:The asymmetric unit of the title compound, C6H5Cl2N·2C11H11Cl2NO, is composed of one mol-ecule of an enamino-ketone [i.e. -(2,6-dichloro-phenyl-amino)-pent-3-en-2-one] and half a mol-ecule of 2,6-dichloro-aniline, the whole mol-ecule of the latter component being generated by twofold rotational symmetry. In this latter mol-ecule, there are two intra-molecular N-H?Cl contacts. In the enamino-ketone mol-ecule, there is an N-H?O hydrogen bond of moderate strength, and the dihedral angle between the benzene ring and penta-none fragment [C-C(-N)=C-C(=O)-C; planar within 0.005?(1)?Å] is 81.85?(7)°. In the crystal, two mol-ecules of the enamino-ketone are bridged by a mol-ecule of 2,6-dichloro-aniline via N-H?O hydrogen bonds of moderate strength. There are also ?-? inter-actions present, involving the benzene rings of inversion-related enamino-ketone mol-ecules [centroid-centroid distance = 3.724?(4)?Å].

| S-EPMC3588339 | biostudies-literature

2,6-Dichloro-3-nitro-pyridine.

Project description:The asymmetric unit of the title compound, C(5)H(2)Cl(2)N(2)O(2), consists of two crystallographically independent mol-ecules. The pyridine ring in each mol-ecule is essentially planar, with maximum deviations of 0.004?(4) and 0.007?(4)?Å. Short Cl?O [3.09?(3) and 3.13?(4)?Å] and Cl?Cl [3.38?(12)?Å] contacts were observed. No significant inter-molecular inter-actions were observed in the crystal packing.

| S-EPMC3152078 | biostudies-literature

2,6-Dichloro-N-phenyl-benzamide.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(9)Cl(2)NO, in which the dihedral angles between the phenyl and dichloro-phenyl rings have significantly different values [48.5 (3) and 65.1 (3)°]. In the crystal, the mol-ecules are linked via inter-molecular N-H⋯O hydrogen bonds into chains running parallel to the c axis.

| S-EPMC3151959 | biostudies-literature

2,6-Dichloro-phenyl 4-methyl-benzoate.

Project description:The structure of the title compound (26DCP4MeBA), C(14)H(10)Cl(2)O(2), resembles those of phenyl benzoate (PBA), 2,6-dichloro-phenyl benzoate (26DCPBA), 2,4-dichloro-phenyl 4-methyl-benzoate (24DCP4MeBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 26DCP4MeBA is 77.97?(9)°, compared with values of 55.7 (PBA), 75.75?(10) (26DCPBA) and 48.13?(5)° (24DCP4MeBA). The mol-ecules in the title compound are packed into zigzag chains in the bc plane.

| S-EPMC2961242 | biostudies-literature

Bis(2,6-dichloro-benz-yl)selane.

Project description:The title mol-ecule, C(14)H(10)Cl(4)Se, features a selenide bridge between two dichloro-benzyl units. The dihedral angle between the two benzene rings is 107.9 (16)°. In the crystal, weak π-π face-to-face aromatic inter-actions are observed [centroid-centroid distance between two adjacent (but crystallographically different) phenyl rings = 3.885 (5) Å], providing some packing stability. Short Cl⋯Cl contacts of 3.41 (2) Å are observed.

| S-EPMC3297961 | biostudies-literature

N-(2,6-Dichloro-phen-yl)benzamide.

Project description:The conformation of the N-H and C=O bonds in the structure of the title compound (N26DCPBA), C(13)H(9)Cl(2)NO, are anti to each other, similar to that observed in N-phenyl-benzamide (NPBA), N-(2-chloro-phen-yl)benzamide (N2CPBA), N-(2,3-dichloro-phen-yl)benzamide (N23DCPBA) and other benzanilides. The asymmetric unit of N26DCPBA contains two mol-ecules. The bond parameters in N26DCPBA are similar to those in NPBA, N2CPBA, N23DCPBA and other benzanilides. The amide group, -NHCO-, makes a dihedral angle of 30.8 (1)° with the benzoyl ring in the first mol-ecule and 35.1 (2)° in the second mol-ecule of the asymmetric unit. The dihedral angle between the two benzene rings (benzoyl and aniline) is 56.8 (1)° in the first mol-ecule and 59.1 (1)° in the second mol-ecule. N-H⋯O hydrogen bonds give rise to infinite chains running along the a axis of the crystal structure.

| S-EPMC2960174 | biostudies-literature

(E)-Methyl 2,6-dichloro-N-cyano-benzimidate.

Project description:The mol-ecule of the title compound, C(9)H(6)Cl(2)N(2)O, displays an E conformation about the C=N double bond. The N-cyano-imidate fragment is substanti-ally planar [maximum deviation 0.010?(4)?Å] and perpendicular to the benzene ring [dihedral angle = 88.50?(14)°]. In the crystal packing, inter-molecular Cl?Cl inter-actions [3.490?(2)?Å] are observed.

| S-EPMC2977164 | 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