Information card for entry 2102119

Structure parameters

• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: O=C([O-])[C@@H]([NH3+])[C@@H](C)CC.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: 5.2289 ± 0.0001 Å
• b: 5.4102 ± 0.0001 Å
• c: 13.1095 ± 0.0003 Å
• α: 96.332 ± 0.001°
• β: 90.622 ± 0.001°
• γ: 109.493 ± 0.001°
• Cell volume: 347.02 ± 0.012 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections: 0.1698
• Weighted residual factors for significantly intense reflections: 0.1562
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No