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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?? and ?-? 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

2-(3-Chloro-phen-yl)-4,5-dihydro-1H-imidazole.

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

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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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