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Crystal structure of 5-chloromethyl-N-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]isoxazolidine-3-carboxamide
The title compound, C(15)H(18)ClN(5)O(2), crystallizes with two independent molecules (A and B) in the asymmetric unit. In both molecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each molecule has three stereogenic centres with configurations...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4778830/ https://www.ncbi.nlm.nih.gov/pubmed/27006812 http://dx.doi.org/10.1107/S2056989016002784 |
Sumario: | The title compound, C(15)H(18)ClN(5)O(2), crystallizes with two independent molecules (A and B) in the asymmetric unit. In both molecules, the isoxazolidine rings have an envelope conformation with the O atoms at the flap positions. Each molecule has three stereogenic centres with configurations 2(S), 3(S) and 4(R), confirmed by resonant scattering. Their conformations are significantly different, for example in molecule A the phenyl ring is inclined to the triazole ring by 32.5 (2)°, while in molecule B the corresponding dihedral angle is 10.7 (2)°. In the crystal, the A and B molecules are linked via an N—H⋯O and a C—H⋯O hydrogen bond. These units are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming slabs parallel to the ab plane. There are C—H⋯π interactions present within the slabs. |
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