Information card for entry 4101261

Structure parameters

• Common name: Ile-Ala
• Chemical name: L-Isoleucyl-L-Alanine
• Formula: C9 H18 N2 O3
• Calculated formula: C9 H18 N2 O3
• SMILES: [C@@H]([NH3+])(C(=O)N[C@H](C(=O)[O-])C)[C@@H](C)CC
• Title of publication: Micropores in crystalline dipeptides as seen from the crystal structure, He pycnometry, and 129Xe NMR spectroscopy.
• Authors of publication: Soldatov, Dmitriy V; Moudrakovski, Igor L; Grachev, Eugeny V; Ripmeester, John A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 20
• Pages of publication: 6737 - 6744
• a: 14.481 ± 0.002 Å
• b: 14.481 ± 0.002 Å
• c: 10.037 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1822.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No