Information card for entry 2242490

Structure parameters

• Chemical name: (2<i>S</i>,3<i>S</i>)-2-Amino-3-methylpentanoic acid
• Formula: C6 H13 N O2
• Calculated formula: C6 H13 N O2
• SMILES: O=C([O-])[C@@H]([NH3+])[C@H](CC)C
• Title of publication: Crystal structure of a new polymorph of (2<i>S</i>,3<i>S</i>)-2-amino-3-methylpentanoic acid
• Authors of publication: Curland, Sofia; Meirzadeh, Elena; Diskin-Posner, Yael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 776 - 779
• a: 9.6757 ± 0.0005 Å
• b: 5.2885 ± 0.0003 Å
• c: 28.0136 ± 0.0015 Å
• α: 90°
• β: 98.3 ± 0.003°
• γ: 90°
• Cell volume: 1418.44 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0836
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes