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Crystal structure of 4,6-di-chloro-5-methyl-pyrimidine.

ABSTRACT: The title compound, C5H4Cl2N2, is essentially planar with an r.m.s. deviation for all non-H atoms of 0.009 Å. The largest deviation from the mean plane is 0.016 (4) Å for an N atom. In the crystal, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers, enclosing an R (2) 2(6) ring motif.

SUBMITTER: Medjani M

PROVIDER: S-EPMC4719985 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-4-(di-methyl-amino)-styr-yl]pyrimidine.

Project description:In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(di-methyl-amino)-benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts an anti conformation [C-C-C-C = -171.53 (13)°]. No directional inter-actions beyond van der Waals contacts occur in the crystal structure The title mol-ecule has a D-A-D structure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(di-methyl-amino)-benzene rings are the electron-donating parts.

| S-EPMC4719932 | biostudies-literature

2-Amino-4,6-di-methyl-pyrimidine-sorbic acid (1/1).

Project description:In the crystal of the title compound, C6H9N3·C6H8O2, the 2-amino-4,6-di-methyl-pyrimidine and sorbic acid mol-ecules are linked through N-H?O and O-H?N hydrogen bonds, which generate a cyclic bimolecular heterosynthon with an R 2 (2)(8) graph-set motif. Further, two inversion-related pyrimidine mol-ecules are base-paired via a pair of N-H?N hydrogen bonds, forming a cyclic bimolecular homosynthon with a graph-set of R 2 (2)(8). A discrete hetero tetra-meric supra-molecular unit along the b axis is formed by the fusion of two heterosynthons and one homosynthon. An aromatic ?-? inter-action [centroid-centroid distance = 3.7945?(16)?Å] is observed between these tetra-meric units.

| S-EPMC3793739 | biostudies-literature

Crystal structure of 4,6-di-amino-2-(methyl-sulfan-yl)pyridine-3-carbo-nitrile.

Project description:The title pyrimidine derivative, C7H8N4S, is essentially planar, with a maximum deviation of 0.029?(2)?Å from the mean plane of the non-H atoms. In the crystal, mol-ecules are linked by an inter-molecular bifurcated N-H?N hydrogen bond between the cyano N atom and the two amino groups, an N-H?N hydrogen bond between the two amino groups and a weak C-H?? inter-action, forming a three-dimensional network.

| S-EPMC4350697 | biostudies-literature

Crystal structure of 2-bromo-4,6-di-nitroaniline.

Project description:In the title compound, C6H4BrN3O4, the dihedral angles between the nitro groups and the aniline ring are 2.04?(3) and 1.18?(4)°, respectively. In the crystal, N-H?O and C-H?O hydrogen bonds and weak side-on C-Br?? inter-actions [3.5024?(12)?Å] link adjacent mol-ecules, forming a three-dimensional network. A close O?Br contact [3.259?(2)?Å] may also add additional stability.

| S-EPMC4645020 | biostudies-literature

Crystal structure of ethyl 4-(2,4-di-chloro-phen-yl)-2-methyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidine-3-carboxyl-ate.

Project description:In the title compound, C20H16Cl2N2O2S, the pyrimidine ring has a screw-boat conformation. The attached di-chloro-phenyl ring is twisted at an angle of 89.29?(13)° with respect to the pyrimidine ring mean plane. The benzo-thia-zole group is approximately planar (r.m.s. deviation = 0.008?Å) and inclined to the pyrimidine ring mean plane by 3.04?(10)°. The carboxyl-ate group assumes an extended conformation with respect to the pyrimidine ring, which can be seen from the O=C-O-C torsion angle of 3.2?(4) °. In the crystal, mol-ecules are linked via C-H?O and C-H?N hydrogen bonds, forming slabs lying parallel to (100).

| S-EPMC4420040 | biostudies-literature

2-Methyl-4,6-bis-(1-methyl-hydrazino)pyrimidine.

Project description:In the title compound, C(7)H(14)N(6), the amine groups of the two methyl-hydrazino substituents are orientated in the opposite direction to the methyl substituent at the 2-position of the pyrimidine ring. The mol-ecule is almost planar with only the two amine N atoms lying substanti-ally out of the mean plane of the pyrimidine ring [by 0.1430?(2) and 0.3092?(2)?Å]. The H atoms on these amine groups point inwards towards the aromatic ring, such that the lone pair of electrons points outwards from the mol-ecule. Each mol-ecule is linked to two others through N-H?N hydrogen bonds between the two amino groups, forming a one-dimensional chain in the [010] direction. Offset face-to-face ?-? stacking inter-actions between the pyrimidine rings organize these chains into a two-dimensional array [centroid-centroid distance = 3.789?(2)?Å].

| S-EPMC2969452 | biostudies-literature

Crystal structure of 4-amino-5-chloro-2,6-di-methyl-pyrimidinium thio-phene-2,5-di-carboxyl-ate.

Project description:In the title salt, C6H9ClN3 (+)·C6H3O4S(-), the cations and anions are linked via O-H⋯O and N-H⋯O hydrogen bonds, forming R 6 (6)(37) ring motifs that are inter-connected with each other, producing sheets. Separate parallel inversion-related sheets are linked through N-H⋯N and π-π stacking inter-actions [centroid-centroid distance = 3.5414 (13) Å], forming double layers parallel to (101). Weak C-H⋯O and C-H⋯S hydrogen bonds, as well as C-H⋯π inter-actions, connect the double layers into a three-dimensional network.

| S-EPMC4992934 | biostudies-literature

Crystal structure of 3-bromo-methyl-2-chloro-6-(di-bromo-meth-yl)quinoline.

Project description:In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011?Å). In the crystal, mol-ecules are linked by C-H?Br inter-actions forming chains along [10-1]. The chains are linked by C-H?? and ?-? inter-actions involving inversion-related pyridine rings [inter-centroid distance = 3.608?(4)?Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short inter-actions involving a Br?Cl contact of 3.4904?(18)?Å and a Br?N contact of 3.187?(6)?Å, both of which are significantly shorter than the sum of their van der Waals radii.

| S-EPMC4420095 | biostudies-literature

Crystal structure of the di-Mannich base 4,4'-di-chloro-3,3',5,5'-tetra-methyl-2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol.

Project description:The title compound, C21H26Cl2N2O2, was prepared in a solvent-free microwave-assisted synthesis, and crystallizes in the ortho-rhom-bic space group Pna21. The imidazolidine ring adopts an envelope conformation and its mean plane is almost perpendicular to the two pendant aromatic rings [dihedral angles = 84.61?(9) and 86.54?(9)°]. The mol-ecular structure shows the presence of two intra-molecular O-H?N hydrogen bonds between the phenolic hy-droxy groups and imidazolidine N atoms. The two 3-chloro-6-hy-droxy-2,4-di-methyl-benzyl groups are located in a cis orientation with respect to the imidazolidine fragment. As a result, the lone pairs of electrons on the N atoms are presumed to be disposed in a syn conformation. This is therefore the first example of an exception to the 'rabbit-ears' effect in such 2,2'-[imidazolidine-1,3-diylbis(methyl-ene)]diphenol derivatives.

| S-EPMC4350744 | biostudies-literature

Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-styr-yl]pyrimidine.

Project description:In the title compound, C24H24N2S, the dihedral angles between the central pyrimidine ring and pendant benzene rings are 18.46?(6) and 5.95?(6)°. The butyl-sulfanyl side chain adopts a twisted conformation [S-C-C-C = 177.34?(10)° and C-C-C-C = 67.68?(18)°]. No directional inter-actions beyond typical van der Waals contacts could be identified in the crystal.

| S-EPMC4420047 | biostudies-literature

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