Information card for entry 2015645

Structure parameters

• Common name: L-Valinol
• Chemical name: (S)-(+)-2-Amino-3-methylbutan-1-ol
• Formula: C5 H13 N O
• Calculated formula: C5 H13 N O
• SMILES: OC[C@H](C(C)C)N
• Title of publication: Invariom-model refinement of <small>L</small>-valinol
• Authors of publication: Dittrich, Birger; Munshi, Parthapratim; Spackman, Mark A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o633 - o635
• a: 4.8154 ± 0.0009 Å
• b: 8.518 ± 0.005 Å
• c: 15.624 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 640.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0394
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections included in the refinement: 0.0176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes