Information card for entry 2102122

Structure parameters

• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: O=C([O-])[C@H]([NH3+])[C@@H](C)CC
• Title of publication: Structural relationships in crystals accommodating different stereoisomers of 2-amino-3-methylpentanoic acid
• Authors of publication: Dalhus, Bjørn; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 720 - 727
• a: 9.6706 ± 0.0001 Å
• b: 5.2583 ± 0.0001 Å
• c: 14.1018 ± 0.0002 Å
• α: 90°
• β: 98.033 ± 0.001°
• γ: 90°
• Cell volume: 710.053 ± 0.018 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.108
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes