Information card for entry 2008607

Structure parameters

• Chemical name: (S)-2-amino-3-methyl-1-butanol-(2S,3S)-hydrogen-tartrate monohydrate
• Formula: C9 H21 N O8
• Calculated formula: C9 H21 N O8
• SMILES: OC(=O)[C@@H](O)[C@H](O)C(=O)[O-].[NH3+][C@H](CO)C(C)C.O
• Title of publication: (<i>S</i>)-2-Amino-3-methyl-1-butanol (2<i>S</i>,3<i>S</i>)-hydrogen tartrate monohydrate
• Authors of publication: Bruun, Rikke Mattsson; Larsen, Sine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 956 - 958
• a: 7.2691 ± 0.0007 Å
• b: 10.4214 ± 0.0013 Å
• c: 16.868 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1277.8 ± 0.3 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 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: 0.0262
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No