Information card for entry 2300677

Structure parameters

• Common name: L-Alanyl-glycyl-L-alanine
• Formula: C8 H17 N3 O5
• Calculated formula: C8 H17 N3 O5
• SMILES: O=C([C@H](C)[NH3+])NCC(=O)N[C@H](C(=O)[O-])C.O
• Title of publication: The advanced treatment of hydrogen bonding in quantum crystallography
• Authors of publication: Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2021
• Journal volume: 54
• Journal issue: 3
• a: 10.224 ± 0.006 Å
• b: 4.804 ± 0.003 Å
• c: 11.987 ± 0.007 Å
• α: 90°
• β: 101.419 ± 0.013°
• γ: 90°
• Cell volume: 577.1 ± 0.6 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0243
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections: 2.4093
• Goodness-of-fit parameter for significantly intense reflections: 2.4093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.6214 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No