Information card for entry 2108253

Structure parameters

• Common name: L-Val-L-Leu
• Chemical name: (S)-2-((S)-2-Amino-3-methyl-butyrylamino)-4-methyl-pentanoic acid acetonitrile solvate
• Formula: C13 H25 N3 O3
• Calculated formula: C13 H25 N3 O3
• SMILES: O=C(N[C@@H](CC(C)C)C(=O)[O-])[C@@H]([NH3+])C(C)C.CC#N
• Title of publication: Hydrophobic dipeptides: the final piece in the puzzle
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• Pages of publication: 311 - 318
• a: 5.341 ± 0.003 Å
• b: 13.536 ± 0.006 Å
• c: 21.406 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1615
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes