Information card for entry 2103138

Structure parameters

• Chemical name: L-Val-L-Phe trihydrate
• Formula: C14 H26 N2 O6
• Calculated formula: C14.0095 H25.8456 N2.0015 O5.99387
• 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: 10.3137 ± 0.0003 Å
• b: 45.2095 ± 0.0012 Å
• c: 15.5891 ± 0.0004 Å
• α: 90°
• β: 105.171 ± 0.001°
• γ: 90°
• Cell volume: 7015.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0793
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No