Information card for entry 2205292

Structure parameters

• Chemical name: L-Asparaginyl-L-valine
• Formula: C9 H19.67 N3 O5.33
• Calculated formula: C9 H19.6667 N3 O5.33333
• SMILES: O=C(N[C@@H](C(C)C)C(=O)[O-])[C@@H]([NH3+])CC(=O)N.O.O
• Title of publication: <small>L</small>-Asparaginyl-<small>L</small>-valine 1.33-hydrate
• Authors of publication: Hanne Therese Bonge; Marianne Lenes Rosenberg; Marit Riktor; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o524 - o527
• a: 9.0002 ± 0.0005 Å
• b: 15.0542 ± 0.0007 Å
• c: 27.4541 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719.8 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes