Information card for entry 2014205

Structure parameters

• Chemical name: 5-Benzoylamino-3-bromo-4-(4-methoxy-phenyl)-4,5-dihydro-isoxazole- 5-carboxylic acid
• Formula: C18 H15 Br N2 O5
• Calculated formula: C18 H15 Br N2 O5
• SMILES: BrC1=NO[C@](NC(=O)c2ccccc2)(C(=O)O)[C@H]1c1ccc(OC)cc1.BrC1=NO[C@@](NC(=O)c2ccccc2)(C(=O)O)[C@@H]1c1ccc(OC)cc1
• Title of publication: 5-Benzoylamino-3-bromo-4-(4-methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
• Authors of publication: Bruno, Giuseppe; Rotondo, Archimede; Grassi, Giovanni; Foti, Francesco; Risitano, Francesco; Nicoló, Francesco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o496 - o497
• a: 9.928 ± 0.0008 Å
• b: 19.9509 ± 0.0017 Å
• c: 9.5841 ± 0.0014 Å
• α: 90°
• β: 107.875 ± 0.009°
• γ: 90°
• Cell volume: 1806.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes