Information card for entry 2103137

Structure parameters

• Chemical name: L-Val-L-Phe dihydrate
• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]([NH3+])C(C)C.O.O
• Title of publication: b Turns, water cage formation and hydrogen bonding in the structures of L-Valyl-L-phenylalanine
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: 512 - 518
• a: 5.6595 ± 0.0004 Å
• b: 8.3306 ± 0.0006 Å
• c: 33.022 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.9 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No