Information card for entry 2008345

Structure parameters

• Chemical name: L-Leucyl-L-leucine 2-methyl-1-propanol (1:1)
• Formula: C16 H34 N2 O4
• Calculated formula: C16 H34 N2 O4
• SMILES: O=C(N[C@@H](CC(C)C)C(=O)[O-])[C@@H]([NH3+])CC(C)C.OCC(C)C
• Title of publication: <small>L</small>-Leucyl-<small>L</small>-leucine 2-methyl-1-propanol solvate
• Authors of publication: Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 670 - 672
• a: 10.3179 ± 0.0001 Å
• b: 13.6397 ± 0.0001 Å
• c: 27.183 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3825.55 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.135
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No