Crystal and Molecular Structures of Two Triazole Derivatives: 4-Cyclopropyl-4,5-dihydro-1H-1,2,3-triazole and Methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate |
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Authors: | Núbia Boechat Maria de L G Ferreira Monica M Bastos Ane L S Camilo Solange M S V Wardell James L Wardell Edward R T Tiekink |
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Institution: | 1.Departamento de Pesquisa e Desenvolvimento de Fármacos, Instituto de Tecnologia em Fármacos,Farmanguinhos/FIOCRUZ,Manguinhos, Rio de Janeiro,Brazil;2.CHEMSOL,Aberdeen,Scotland, UK;3.Centro de Desenvolvimento Tecnológico em Saúde, (CDTS), Funda??o Oswaldo, Cruz (FIOCRUZ),Rio de Janeiro,Brazil;4.Department of Chemistry,University of Malaya,Kuala Lumpur,Malaysia |
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Abstract: | Abstract The molecule in 4-cyclopropyl-4,5-dihydro-1H-1,2,3-triazole (I) is disposed about a mirror plane with the triazole ring lying in the plane and being orthogonal to the cyclopropyl ring.
Considerable delocalization of π-electron density within the triazole ring is indicated by the pattern of bond distances in
(I). The molecule of methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate (II) adopts a curved shape with the dihedral angle formed between the triazole and benzene rings being 63.23(8)°. By contrast
to (I), localization of π-electron density within the triazole ring in (II) is indicated. Both (I), via N–H···N hydrogen bonding, and (II), via C–H···O and C–H···N interactions, associate in the solid state to form supramolecular chains. In (I), the chain is a zigzag with a flat topology, whereas in (II) the linear chain has a curved topology. Compound (I) crystallizes in the orthorhombic space group Pnma with a = 5.6470(2) ?, b = 7.3359(4) ?, c = 13.4404(7) ?, and Z = 4. Compound (II) crystallizes in the monoclinic space group P21/c with a = 12.1314(5) ?, b = 5.5951(2) ?, c = 16.4339(7) ?, β = 111.269(2)°, and Z = 4. |
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