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3-(3-Methyl-phen-yl)-5-(quinolin-8-yl-meth-oxy)-1,2,4-oxa-diazole monohydrate.

ABSTRACT: In the title compound, C19H15N3O2·H2O, the oxa-diazole ring and the quinoline unit are almost coplanar, making a dihedral angle of 7.66?(8)°. The dihedral angle between the benzene ring and the quinoline system is 25.95?(8)° while that between the benzene and the oxa-diazole rings is 18.88?(9)°. The water mol-ecule is hydrogen bonded to an oxa-diazole N atom and to the quinoline N atom. In the crystal, these units are linked via C-H?O hydrogen bonds, forming two-dimensional net-works lying parallel to the ab plane.

SUBMITTER: Yang L

PROVIDER: S-EPMC3790408 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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3-(3-Methyl-phen-yl)-5-(quinolin-8-yl-meth-oxy)-1,2,4-oxa-diazole monohydrate.

Yang Lu L Liu Wei W Wang Han H Chen Xing-Wei XW Wang Hai-Bo HB

Acta crystallographica. Section E, Structure reports online 20130912 Pt 10

In the title compound, C19H15N3O2·H2O, the oxa-diazole ring and the quinoline unit are almost coplanar, making a dihedral angle of 7.66 (8)°. The dihedral angle between the benzene ring and the quinoline system is 25.95 (8)° while that between the benzene and the oxa-diazole rings is 18.88 (9)°. The water mol-ecule is hydrogen bonded to an oxa-diazole N atom and to the quinoline N atom. In the crystal, these units are linked via C-H⋯O hydrogen bonds, forming two-dimensional net-works lying paral ...[more]

PMID: 24098227

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8-{[3-(3-Meth-oxy-phen-yl)-1,2,4-oxa-diazol-5-yl]meth-oxy}quinoline monohydrate.

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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.

Project description: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.

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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.

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2-(2,4-Dichloro-phen-oxy-meth-yl)-5-(4-methyl-phen-yl)imidazo[2,1-b][1,3,4]thia-diazole.

Project description:In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thia-diazo-lethia-diazole residue are coplanar (r.m.s. deviation = 0.009?Å). The dihedral angle of 8.72?(13)° between the dichloro-benzene and tolyl rings reflects a twist about the O-C(benzene) bond; the Cm-O-Cb-Cb torsion angle = -168.5?(2)° (m = methyl-ene C and b is benzene C). Supra-molecular tapes along the b axis are found in the crystal structure which are mediated by ?-? inter-actions occurring between centrosymmetrically related thia-diazole rings [inter-ring centroid distance = 3.6907?(16)?Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597?(16)?Å].

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