Information card for entry 2237268

Structure parameters

• Common name: N-(β-Carboxyethyl)-α-isoleucine
• Chemical name: 2-[(2-Carbamoylethyl)amino]-3-methylpentanoic acid
• Formula: C9 H18 N2 O3
• Calculated formula: C9 H18 N2 O3
• SMILES: CC[C@@H](C)[C@H](C(=O)O)NCCC(=O)N
• Title of publication: <i>N</i>-(β-Carboxyethyl)-α-isoleucine
• Authors of publication: Nehls, Irene; Hanebeck, Olaf; Becker, Roland; Emmerling, Franziska
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o172 - o173
• a: 5.2989 ± 0.0017 Å
• b: 9.024 ± 0.003 Å
• c: 23.268 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1112.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes