Information card for entry 7212496

Structure parameters

• Common name: L-alanyl-L-valine
• Chemical name: L-alanyl-L-valine
• Formula: C8 H16 N2 O3
• Calculated formula: C8 H16 N2 O3
• SMILES: [C@H](C)(C(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+]
• Title of publication: The effect of pressure on the porous peptide l-alanyl-l-valine
• Authors of publication: Moggach, Stephen A.; Görbitz, Carl Henrik; Warren, John E.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2322
• a: 13.9836 ± 0.0019 Å
• b: 13.9836 ± 0.0019 Å
• c: 9.9229 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1680.4 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections: 0.1712
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0131
• Diffraction radiation wavelength: 0.4872 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No