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N-(4-Chloro-phen-yl)-5-(4,5-dihydro-1H-imidazol-2-yl)thieno[2,3-b]pyridin-4-amine.

ABSTRACT: In the title compound, C(16)H(13)ClN(4)S, the thienopyridine fused-ring system is nearly planar (r.m.s. deviation = 0.0333 Å) and forms a dihedral angle of 4.4 (3)° with the attached dihydro-imidazole ring (r.m.s. deviation = 0.0429 Å) allowing for the formation of an intra-molecular (exocyclic amine)N-H⋯N(imine) hydrogen bond. The benzene rings of the disordered (50:50) -N(H)-C(6)H(4)Cl residue form dihedral angles of 59.1 (3) and 50.59 (15)° with the fused ring system. In the crystal, (imidazole amine)N-H⋯N(pyridine) hydrogen bonds lead to a supra-molecular helical chain along the b axis. The chains assemble into layers (ab plane) with inter-digitation of the chloro-benzene rings which results in weak C-H⋯Cl inter-actions in the c-axis direction.

SUBMITTER: Bernardino AM

PROVIDER: S-EPMC3393946 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothia-diazol-4-amine (tizanidine).

Project description:There are two independent mol-ecules (A and B) with similar conformations in the asymmetric unit of the title compound, C(9)H(8)ClN(5)S. The benzothia-diazole ring systems of both mol-ecules are essentially planar [maximum deviation = 0.021?(2)?Å in mol-ecule A and 0.022?(1)?Å in mol-ecule B] and make dihedral angles of 68.78?(9) and 54.39?(8)°, respectively, with the mean planes of their 4,5-dihydro-1H-imidazole rings. An intra-molecular N-H?Cl hydrogen bond occurs in mol-ecule B. In the crystal, both mol-ecules form centrosymmetric dimers through ?-stacking of their benzothia-diazole rings, with inter-planar distances of 3.3174?(7) and 3.2943?(6)?Å. These dimers are further linked via pairs of N-H?N hydrogen bonds with the dihydro-imidazole rings as the hydrogen-bonding donors and one of the benzothia-diazole N atoms as the acceptors, generating R(2) (2)(16) ring motifs. The A(2) and B(2) dimers in turn form additional N-H?N hydrogen bonds with the secondary amine as the H-atom donor and the dihydro-imidazole N atom as the acceptor. These R(2) (2)(8)-type inter-actions connect the A(2) and B(2) dimers with each other, forming infinite chains along [1[Formula: see text]1].

| S-EPMC3100067 | biostudies-literature

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Project description:In the cation of the title compound, C(12)H(15)N(4) (+)·C(7)H(6)NO(2) (-), the benzene ring makes dihedral angles of 30.51?(9) and 25.64?(9)° with the imidazole and imidazolinium rings, respectively. In the crystal, inter-molecular N-H?O and N-H?N hydrogen-bonding inter-actions link the mol-ecules into a three-dimensional network.

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Project description:In the mol-ecule of the title compound, C(8)H(9)N(3), a new imidazoline derivative, the six- and five-membered rings are slightly twisted away from each other, forming a dihedral angle of 7.96 (15)°. In the crystal structure, neighbouring mol-ecules are linked together by inter-molecular N-H⋯N hydrogen bonds into extended one-dimensional chains along the a axis. The pyridine N atom is in close proximity to a carbon-bound H atom of the imidazoline ring, with an H⋯N distance of 2.70 Å, which is slightly shorter than the sum of the van der Waals radii of these atoms (2.75 Å). The crystal structure is further stabilized by inter-molecular C-H⋯π and π-π inter-actions (centroid-to-centroid distance 3.853 Å).

| S-EPMC2969000 | biostudies-literature

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Project description:In the title hydrate, C(19)H(14)N(4)O·H(2)O, the dihedral angle between the two pyridine rings is 38.0?(2)°. The dihedral angle between the imidazole and benzene rings is 25.3?(2)°. The crystal structure is stabilized by inter-molecular O-H?O, O-H?N and N-H?O hydrogen bonds.

| S-EPMC3050325 | biostudies-literature

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Project description:In the title compound, C(9)H(9)ClN(2), a substituted imidazoline, the six- and five-membered rings are twisted from each other, making a dihedral angle of 17.07?(5)°. In the crystal structure, a short Cl?Cl [3.3540?(3)?Å] inter-action is observed. Neighbouring mol-ecules are linked together by inter-molecular N-H?N hydrogen bonds into a one-dimensional infinite chain along the [101] direction and short Cl?Cl contacts link the chains into a three-dimensional network. There is also a significant ?-stacking inter-action between the planar sections of the six- and five-membered rings.

| S-EPMC2968295 | biostudies-literature

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Project description:In the title compound, [MnCl(2)(C(11)H(13)N(5))], the Mn(II) ion is five-coordinated in a distorted square-pyramidal geometry, with three N atoms from the neutral tridentate 2,6-bis-(4,5-dihydro-1H-imidazol-2-yl)pyridine ligand and one chloride ion forming the basal plane and the other chloride ion in the apical position. Both dihydro-imidazole rings adopt envelope conformations. In the crystal structure, mol-ecules are linked into a three-dimensional network by N-H⋯Cl and C-H⋯Cl hydrogen bonds.

| S-EPMC2977615 | biostudies-literature

(4S,5S)-2,2-Dimethyl-4,5-bis-(3-methyl-2-thioxo-2,3-dihydro-1H-imidazol-1-yl-meth-yl)-1,3-dioxolane.

Project description:In the chiral title compound, C(15)H(22)N(4)O(2)S(2), there are two mol-ecules in the asymmetric unit with distinctly different conformations, as quanti-fied by torsion angles. The dihedral angles between the thio-imidazole rings are 81.59?(5) and 67.04?(4)°. One mol-ecule exhibits local twofold rotation symmetry, while the other displays no local symmetry. Inter-molecular C-H?O and C-H?S inter-actions are observed.

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5-Chloro-N-[2-(1H-imidazol-4-yl)eth-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Project description:The title compound, C(12)H(13)ClN(6), was prepared by reaction of 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine with 2-(1H-imid-azol-4-yl)-N-methyl-ethanamine, and the X-ray study confirmed that chloro-substituent in six-membered ring was replaced in the reaction. The exocyclic N atom environment is approximately coplanar with the pyrrolo[2,3-d]pyrimidine [corresponding dihedral angle is 5.5?(1)°], whereas the mean plane of the N-C-C-C link connecting with the imidazolyl ring is almost exactly orthogonal to the plane of the bicyclic system [dihedral angle = 91.6?(2)°]. The imidazolyl plane itself, however, forms a relatively small dihedral angle of 20.8?(1)° with the pyrrolo[2,3-d]pyrimidine plane. There are two independent N-H?N hydrogen bonds in the structure, which link mol-ecules into layers parallel to (03).

| S-EPMC2980157 | biostudies-literature

(E)-5-(2-Chloro-phen-yl)-7-ethyl-2-oxo-2,3-dihydro-1H-thieno[2,3-e][1,4]diazepin-4-ium 2,4,6-trinitro-phenolate.

Project description:In the title molecular salt, C(15)H(14)ClN(2)OS(+)·C(6)H(2)N(3)O(7) (-), protonation occurred on the double-bonded N atom. One of the nitro groups shows slight disorder over two orientations, with an occupancy ratio of 0.91:0.09. In the crystal, classical N-H?O hydrogen bonds, as well as C-H?O contacts connect the components into a three-dimensional network. The seven-membered ring adopts a boat-like conformation. The least-squares plane defined by its non-H atoms encloses an angle of 38.99?(6)° with the benzene ring bonded to it.

| S-EPMC3275259 | biostudies-literature

1,3-Bis(2,6-diisopropyl-phen-yl)-4,5-dihydro-1H-imidazol-3-ium triiodide.

Project description:In the crystal structure of the title compound, C(27)H(39)N(2) (+)·I(3) (-), the imidazolidinium ring is perpendicular to a mirror plane which bis-ects the cation. The dihedral angle between the imidazolidinium ring and the benzene ring is 89.0?(2)°. The triiodide anion also lies on a mirror plane and is almost linear with an I-I-I bond angle of 178.309?(18)°.

| S-EPMC3011707 | biostudies-literature

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