Information card for entry 2311686

Structure parameters

• Chemical name: L-valine
• Formula: C5 H11 N O2
• Calculated formula: C5 H11 N O2
• SMILES: [O-]C(=O)[C@@H]([NH3+])C(C)C
• Title of publication: Structure-forming units of amino acid maleates. Case study of L-valinium hydrogen maleate.
• Authors of publication: Rychkov, Denis; Arkhipov, Sergey; Boldyreva, Elena
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 1
• Pages of publication: 160 - 163
• a: 9.6697 ± 0.0016 Å
• b: 5.2749 ± 0.0009 Å
• c: 12.063 ± 0.002 Å
• α: 90°
• β: 90.803 ± 0.014°
• γ: 90°
• Cell volume: 615.23 ± 0.18 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0912
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No