Information card for entry 4024945

Structure parameters

• Formula: C21 H20 N2 O5
• Calculated formula: C21 H20 N2 O5
• SMILES: O(CC1c2ccccc2c2ccccc12)C(=O)N1CC(=O)NC[C@H]1C(=O)OC
• Title of publication: Synthesis of (S)- and (R)-5-Oxo-piperazine-2-Carboxylic Acid and Its Application to Peptidomimetics
• Authors of publication: Karine Guitot; Stefano Carboni; Oliver Reiser; Umberto Piarulli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8433 - 8436
• a: 6.5176 ± 0.0002 Å
• b: 11.669 ± 0.0005 Å
• c: 23.919 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1819.13 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0305
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No