Information card for entry 2102954

Structure parameters

• Common name: L-alanyl-L-prolyl-L-alanine hydrate
• Formula: C11 H21 N3 O5
• Calculated formula: C11 H21 N3 O5
• SMILES: [C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)[O-])C)CCC1)(C)[NH3+].O
• Title of publication: Experimental charge density of <small>L</small>-alanyl-<small>L</small>-prolyl-<small>L</small>-alanine hydrate: classical multipole and invariom approach, analysis of intra- and intermolecular topological properties
• Authors of publication: Kalinowski, Roman; Dittrich, Birger; Hübschle, Christian; Luger, Peter; Paulmann, Carsten
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: 753 - 767
• a: 6.825 ± 0.0014 Å
• b: 9.042 ± 0.0018 Å
• c: 21.728 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.9 ± 0.5 ų
• Cell temperature: 100 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: 0.0295
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for all reflections included in the refinement: 0.0134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5428
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes