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2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine.

ABSTRACT: In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949?(1)?Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52?(4) and 2.51?(5)°, respectively. The central pyridine ring forms dihedral angles of 5.57?(1) and 1.71?(1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H?N hydrogen bonds. The crystal structure is further consolidated by ?-? stacking [centroid-to-centroid distances 3.599?(10) and 4.769?(13)?Å].

SUBMITTER: Xu Z

PROVIDER: S-EPMC3200783 | BioStudies | 2011-01-01

REPOSITORIES: biostudies

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1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

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Project description:In the title compound, C(16)H(15)N(3)O, the triazole ring makes dihedral angles of 7.08?(2) and 74.53?(3)° with the two outer aromatic rings. The crystal packing is stabilized by very short inter-molecular C-H?O hydrogen bonds and weak ?-? stacking inter-actions [centroid-to-centroid distance 3.632?(3)?Å], resulting in the formation of zigzag chains parallel to the b axis.

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3,3'-Dimethyl-4,4'-(hexane-1,6-di-yl)bis-[1H-1,2,4-triazol-5(4H)-one].

Project description:The title compound, C(12)H(20)N(6)O(2), has a centre of symmetry. The mol-ecule consists of two triazole rings joined by an aliphatic -(CH(2))(6)- chain. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds and by ?-? stacking inter-actions between the triazole rings of inversion-related mol-ecules [centroid-centroid distance = 3.277?(8)?Å].

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Project description:In the title compound, C(18)H(15)N(5)O(2)S, a weak intra-molecular C-H?S hydrogen bond results in a small dihedral angle of 3.71?(9)° between the methyl-phenyl and triazole rings, which, in turn, form dihedral angles of 80.09?(8) and 77.32?(8)°, respectively, with the benzoxazolone mean plane. In the crystal, N-H?O hydrogen bonds link mol-ecules into chains along [001], and weak C-H?N hydrogen bonds and ?-? inter-actions between the five- and six-membered rings [centroid-centroid distances = 3.5074?(11) and 3.616?(1)?Å] consolidate the crystal packing.

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5-(2-Methoxy-benz-yl)-4-(2-methoxy-phen-yl)-4H-1,2,4-triazol-3-ol.

Project description:In the mol-ecule of the title compound, C(17)H(17)N(3)O(3), the triazole ring is oriented at dihedral angles of 88.09?(3) and 83.72?(3)° with respect to the 2-methoxy-benzyl and 2-methoxy-phenyl rings, respectively. The dihedral angle between the 2-methoxy-benzyl and 2-methoxy-phenyl rings is 52.95?(3)°. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. There is a ?-? contact between the 2-methoxy-phenyl rings [centroid-centroid distance = 3.811?(3)?Å].

2009-01-01 | S-EPMC2968299 | BioStudies

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