Information card for entry 7150405

Structure parameters

• Common name: L-Alanyl-L-alanyl-L-alanine
• Chemical name: L-Alanyl-L-alanyl-L-alanine
• Formula: C9 H18 N3 O4.5
• Calculated formula: C9 H18 N3 O4.25
• Title of publication: Atomic and bond topological properties of the tripeptide L-alanyl-L-alanyl-L-alanine based on its experimental charge density obtained at 20 K.
• Authors of publication: Rödel, E; Messerschmidt, M.; Dittrich, B.; Luger, P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 475 - 481
• a: 18.4408 ± 0.0021 Å
• b: 5.2153 ± 0.0006 Å
• c: 24.8543 ± 0.0028 Å
• α: 90°
• β: 98.765 ± 0.002°
• γ: 90°
• Cell volume: 2362.4 ± 0.5 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for all reflections included in the refinement: 0.0153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.665
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No