Information card for entry 4123156

Structure parameters

• Common name: (3S,5S)-tert-butyl 3-((4-bromophenyl)carbamoyl)-5-ethoxyisoxazolidine-2-carboxylate
• Chemical name: (3S,5S)-tert-butyl 3-((4-bromophenyl)carbamoyl)-5-ethoxyisoxazolidine-2-carboxylate
• Formula: C17 H23 Br N2 O5
• Calculated formula: C17 H23 Br N2 O5
• SMILES: Brc1ccc(NC(=O)[C@H]2N(O[C@H](OCC)C2)C(=O)OC(C)(C)C)cc1
• Title of publication: KAHA Ligations That Form Aspartyl Aldehyde Residues as Synthetic Handles for Protein Modification and Purification.
• Authors of publication: Murar, Claudia E.; Thuaud, Frédéric; Bode, Jeffrey W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141215094849001
• a: 5.6349 ± 0.0007 Å
• b: 12.3583 ± 0.0015 Å
• c: 15.003 ± 0.002 Å
• α: 113.201 ± 0.004°
• β: 93.127 ± 0.004°
• γ: 99.011 ± 0.004°
• Cell volume: 940.6 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No