Information card for entry 2002992

Structure parameters

• Chemical name: L-leucyl-L-valine ethanol (1:1)
• Formula: C13 H28 N2 O4
• Calculated formula: C13 H28 N2 O4
• SMILES: O=C(N[C@@H](C(C)C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.OCC
• Title of publication: Symmetry, pseudosymmetry and packing disorder in the alcohol solvates of <small>L</small>-leucyl-<small>L</small>-valine
• Authors of publication: Görbitz, Carl Henrik; Torgersen, Eirin
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 104 - 113
• a: 11.0112 ± 0.0001 Å
• b: 23.5186 ± 0.0001 Å
• c: 12.2636 ± 0.0001 Å
• α: 90°
• β: 90.0121 ± 0.0008°
• γ: 90°
• Cell volume: 3175.88 ± 0.04 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: 0.1004
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.1249
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes