Information card for entry 2009308

Structure parameters

• Chemical name: L-valyl-L-phenylalanine‒2-propanol solvate (1/1)
• Formula: C17 H28 N2 O4
• Calculated formula: C17 H28 N2 O4
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]([NH3+])C(C)C.OC(C)C
• Title of publication: <small>L</small>-Alanyl-<small>L</small>-phenylalanine‒2-propanol (1/2) (α-form), <small>L</small>-valyl-<small>L</small>-phenylalanine‒2-propanol (1/1) and <small>L</small>-leucyl-<small>L</small>-phenylalanine‒2-propanol (1/1) (β-form)
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2171 - 2177
• a: 9.8958 ± 0.0002 Å
• b: 22.3517 ± 0.0006 Å
• c: 16.4571 ± 0.0003 Å
• α: 90°
• β: 90.023 ± 0.001°
• γ: 90°
• Cell volume: 3640.11 ± 0.14 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: 0.158
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No