Information card for entry 2241565

Structure parameters

• Chemical name: 5-Chloromethyl-<i>N</i>-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]isoxazolidine-3-carboxamide
• Formula: C15 H18 Cl N5 O2
• Calculated formula: C15 H18 Cl N5 O2
• SMILES: ClC[C@H]1ON[C@@H]([C@H]1Cn1nnc(c1)c1ccccc1)C(=O)NC
• Title of publication: Crystal structure of 5-chloromethyl-<i>N</i>-methyl-4-[(4-phenyl-1,2,3-triazol-1-yl)methyl]isoxazolidine-3-carboxamide
• Authors of publication: Brahmi, Jihed; Nasri, Soumaya; Aouadi, Kaïss; Jeanneau, Erwann; Vidal, Sébastien; Msaddek, Moncef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 378 - 381
• a: 10.8355 ± 0.0002 Å
• b: 10.8865 ± 0.0002 Å
• c: 14.5653 ± 0.0002 Å
• α: 90°
• β: 106.481 ± 0.002°
• γ: 90°
• Cell volume: 1647.54 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes