Information card for entry 2006172

Structure parameters

• Chemical name: L-leucyl-L-alanine tetrahydrate
• Formula: C9 H26 N2 O7
• Calculated formula: C9 H26 N2 O7
• SMILES: O=C(N[C@@H](C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.O.O.O.O
• Title of publication: Cyclic Water Pentamers in <small>L</small>-Leucyl-<small>L</small>-alanine Tetrahydrate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 736 - 739
• a: 6.1863 ± 0.0002 Å
• b: 12.5481 ± 0.0004 Å
• c: 19.8831 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1543.45 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.0857
• Goodness-of-fit parameter for all reflections: 1.142
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes