Information card for entry 4023198

Structure parameters

• Chemical name: [(2S,5S)-4-Benzyl-5-hydroxymethyl-3,6-dioxo-piperazin-2-yl]-acetic acid allyl ester
• Formula: C17 H20 N2 O5
• Calculated formula: C17 H20 N2 O5
• SMILES: O=C1N(Cc2ccccc2)[C@@H](C(=O)N[C@@H]1CC(=O)OCC=C)CO
• Title of publication: Synthesis and Conformational Studies of Peptidomimetics Containing a New Bifunctional Diketopiperazine Scaffold Acting as a β-Hairpin Inducer
• Authors of publication: Ana Sofia M. Ressurreição; Andrea Bordessa; Monica Civera; Laura Belvisi; Cesare Gennari; Umberto Piarulli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 652 - 660
• a: 7.394 ± 0.004 Å
• b: 10.764 ± 0.019 Å
• c: 10.8 ± 0.005 Å
• α: 90°
• β: 99.71 ± 0.04°
• γ: 90°
• Cell volume: 847.2 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0869
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No