Information card for entry 1557050

Structure parameters

• Formula: C15 H32 N2 O4
• Calculated formula: C15 H32 N2 O4
• SMILES: O=C(N[C@@H](CC(C)C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.OC(C)C
• Title of publication: Solvent Site Preferences in the Crystal Structures of L-Leucyl-L-leucine Alcohol (1:1) Complexes
• Authors of publication: Gorbitz, Carl Henrik
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1998
• Journal volume: 52
• Pages of publication: 1343 - 1352
• a: 8.7343 ± 0.0002 Å
• b: 23.998 ± 0.0005 Å
• c: 9.448 ± 0.0002 Å
• α: 90°
• β: 115.267 ± 0.001°
• γ: 90°
• Cell volume: 1790.89 ± 0.07 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: 0.12
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections: 0.1702
• Weighted residual factors for significantly intense reflections: 0.1418
• Goodness-of-fit parameter for all reflections: 0.977
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No