Information card for entry 2014035

Structure parameters

• Chemical name: L-Isoleucyl-L-phenylalanine
• Formula: C15 H26 N2 O5
• Calculated formula: C15 H26 N2 O5
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]([NH3+])[C@H](CC)C.O.O
• Title of publication: <small>L</small>-Isoleucyl-<small>L</small>-phenylalanine dihydrate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o371 - o373
• a: 5.635 ± 0.0014 Å
• b: 8.2897 ± 0.0018 Å
• c: 17.382 ± 0.004 Å
• α: 90°
• β: 99.256 ± 0.009°
• γ: 90°
• Cell volume: 801.4 ± 0.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes