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Crystal structure of 2-{[(naphthalen-1-yl)oxy]meth-yl}-5-(2,4,5-tri-fluoro-phen-yl)-1,3,4-oxa-diazole.

ABSTRACT: In the title compound C19H11F3N2O2, the oxa-diazole ring and the naphthalene ring system are approximately planar (r.m.s. deviations of 0.001 and 0.020?Å, respectively) and the oxa-diazole ring makes dihedral angles of 13.11?(1) and 7.59?(1)° with the naphthalene ring system and the tri-fluoro-phenyl ring, respectively. In the crystal, C-H?N hydrogen bonds link mol-ecules into chains along the a-axis direction, while C-H?F contacts form additional chains along the ac diagonal. These contacts generate sheets of mol-ecules approximately parallel to the (011) plane.

SUBMITTER: Govindhan M

PROVIDER: S-EPMC4350736 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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Crystal structure of 2-(4-fluoro-3-methyl-phen-yl)-5-{[(naphthalen-1-yl)-oxy]meth-yl}-1,3,4-oxa-diazole.

Project description:The title compound, C20H15FN2O2, adopts an almost planar conformation. The oxa-diazole ring makes dihedral angles of 13.90 (1) and 7.93 (1)° with the naphthalene ring system and benzene ring, respectively, while the naphthalene ring system and benzene ring are inclined to one another by 6.35 (1)°. In the crystal, adjacent mol-ecules are linked via C-H⋯N hydrogen bonds, forming chains propagating along [100]. There are also π-π inter-actions present [inter-centroid distances = 3.5754 (9) and 3.7191 (12) Å], linking the chains to form ribbons lying parallel to (011).

| S-EPMC4438827 | biostudies-literature

5-(Adamantan-1-yl)-3-[(4-fluoro-anilino)meth-yl]-2,3-di-hydro-1,3,4-oxa-diazole-2-thione.

Project description:In the title compound, C19H22FN3OS, the dihedral angle between the inclined oxa-diazole and benzene rings is 52.7?(3)°. In the crystal, helical supra-molecular chains along [100] are sustained by N-H?S hydrogen bonds supported by methyl-ene-benzene C-H?? inter-actions. The crystal studied was an inversion twin with the fractional contribution of the minor component being 0.33?(14).

| S-EPMC3648262 | biostudies-literature

5-(5'-Fluoro-2'-meth-oxy-biphenyl-3-yl)-1,3,4-oxa-diazol-2-amine.

Project description:In the title compound, C15H12FN3O2, the dihedral angles between the central benzene ring and the pendant benzene and oxa-diazole rings are 45.05?(13) and 15.60?(14)°, respectively. The C atom of the meth-oxy group is roughly coplanar with its attached ring [displacement = 0.178?(4)?Å]. In the crystal, N-H?N hydrogen bonds link the mol-ecules into [010] chains. Weak C-H?? inter-actions are also observed.

| S-EPMC3885053 | biostudies-literature

Crystal structure of tri-aqua-(1,10-phen-anthroline-?(2) N,N')(2,4,5-tri-fluoro-3-meth-oxy-benzoato-?O (1))cobalt(II) 2,4,5-tri-fluoro-3-meth-oxy-benzoate.

Project description:The title salt, [Co(C8H4F3O3)(C12H8N2)(H2O)3](C8H4F3O3), was obtained under solvothermal conditions by the reaction of 2,4,5-tri-fluoro-3-meth-oxy-benzoic acid with CoCl2 in the presence of 1,10-phenanthroline (phen). The Co(II) ion is octa-hedrally coordinated by two N atoms [Co-N = 2.165?(2) and 2.129?(2)?Å] from the phen ligand, by one carboxyl-ate O atom [Co-O = 2.107?(1)?Å] and by three O atoms from water mol-ecules [Co-O = 2.093?(1), 2.102?(1) and 2.114?(1)?Å]. The equatorial positions of the slightly distorted octa-hedron are occupied by the N atoms, the carboxyl-ate O and one water O atom. An intra- and inter-molecular O-H?O hydrogen-bonding network between the water-containing complex cation and the organic anion leads to the formation of ribbons parallel to [010].

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Crystal structure of 3-{[4-(2-meth-oxy-phen-yl)piperazin-1-yl]meth-yl}-5-(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione.

Project description:The title compound, C18H20N4O2S2, is a new 1,3,4-oxa-diazole and a key pharmacophore of several biologically active agents. It is composed of a meth-yl(thio-phen-2-yl)-1,3,4-oxa-diazole-2(3H)-thione moiety linked to a 2-meth-oxy-phenyl unit via a piperazine ring that has a chair conformation. The thio-phene ring mean plane lies almost in the plane of the oxa-diazole ring, with a dihedral angle of 4.35 (9)°. The 2-meth-oxy-phenyl ring is almost normal to the oxa-diazole ring, with a dihedral angle of 84.17 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯S hydrogen bonds and C-H⋯π inter-actions, forming layers parallel to the bc plane. The layers are linked via weak C-H⋯O hydrogen bonds and slipped parallel π-π inter-actions [inter-centroid distance = 3.6729 (10) Å], forming a three-dimensional structure. The thio-phene ring has an approximate 180° rotational disorder about the bridging C-C bond.

| S-EPMC4770969 | biostudies-literature

5-[(4-Meth-oxy-benz-yl)sulfan-yl]-2-methyl-1,3,4-thia-diazole.

Project description:The title mol-ecule, C(11)H(12)N(2)OS(2), is twisted with a dihedral angle of 83.63?(12)° between the 1,3,4-thia-diazole and benzene rings. The meth-oxy group deviates slightly from the attached benzene ring, with a C-C-O-C torsion angle of 4.2?(4)°. In the crystal, mol-ecules are linked by weak C-H?N inter-actions and stacked along the c axis.

| S-EPMC3050388 | biostudies-literature

Crystal structures and Hirshfeld surface analysis of 2-(adamantan-1-yl)-5-(4-fluoro-phen-yl)-1,3,4-oxa-diazole and 2-(adamantan-1-yl)-5-(4-chloro-phen-yl)-1,3,4-oxa-diazole.

Project description:The crystal structures of the title adamantane-oxa-diazole hybrid compounds, C18H19FN2O (I) and C18H19ClN2O (II), are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxa-diazole unit. The mol-ecular structures are very similar, only the relative orientation of the halogenophenyl ring in comparison with the central five-membered ring differs slightly. In the crystals of both compounds, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers with R 2 2(12) ring motifs. In (I) the dimers are connected by C-H⋯F inter-actions, forming slabs lying parallel to the bc plane. In (II), the dimers are linked by C-H⋯π and offset π-π inter-actions [inter-planar distance = 3.4039 (9) Å], forming layers parallel to (10).

| S-EPMC6505599 | biostudies-literature

6-Meth-oxy-4-(2,4,5-tri-meth-oxy-phen-yl)-2,2'-bi-pyridine-5-carbo-nitrile.

Project description:In the title 3-cyano-pyridine derivative, C21H19N3O4, the 3-cyano-substituted pyridine ring forms dihedral angles of 2.35?(5) and 41.60?(5)° with the unsubstituted pyridine and 2,4,5-trimeth-oxy-substituted benzene rings, respectively. The dihedral angle between the unsubstituted pyridine and benzene rings is 39.84?(5)°. The meth-oxy groups form Cmeth-yl-O-C-(C,N) torsion angles in the range 0.80?(15)-11.45?(15)°. In the crystal, mol-ecules related by 21 screw axes are linked by weak C-H?N hydrogen bonds along [010]. In addition, weak C-H?? inter-actions and ?-? stacking inter-actions between pyridine rings, with a centroid-centroid distance of 3.6448?(6)?Å, are observed.

| S-EPMC3790375 | biostudies-literature

5-((Meth-oxy-imino)-{2-[(2-methyl-phen-oxy)meth-yl]phen-yl}meth-yl)-N-phenyl-1,3,4-oxa-diazol-2-amine.

Project description:In the title mol-ecule, C24H22N4O3, the plane of the oxa-diazole ring forms a dihedral angle of 32.41 (12)° with that of the phenyl ring and dihedral angles of 74.51 (10) and 56.38 (10)° with the planes of the benzene rings. In the crystal, pairs of N-H⋯N hydrogen bonds link molecules into inversion dimers featuring R 2 (2)(8) graph-set motifs.

| S-EPMC3998470 | biostudies-literature

3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°.

| S-EPMC2961052 | biostudies-literature

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