Information card for entry 2241034

Structure parameters

• Common name: N-(β-Carboxyethyl)-α-isoleucine
• Chemical name: (2<i>S</i>,3<i>S</i>)-2-[(2-Carbamoylethyl)azaniumyl]-3-methylpentanoate
• Formula: C9 H18 N2 O3
• Calculated formula: C9 H18 N2 O3
• SMILES: [O-]C(=O)[C@@H]([NH2+]CCC(=O)N)[C@H](CC)C
• Title of publication: Redetermined crystal structure of <i>N</i>-(β-carboxyethyl)-α-isoleucine
• Authors of publication: Chandrarekha, M.; Srinivasan, N.; Krishnakumar, R. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o665 - o666
• a: 5.2996 ± 0.0005 Å
• b: 9.0053 ± 0.0007 Å
• c: 23.211 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1107.73 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes