Information card for entry 7115485

Structure parameters

• Formula: C17 H22 N4 O5
• Calculated formula: C17 H22 N4 O5
• SMILES: C1(=O)N2CCCC[C@@H](N2C(=O)[C@H](C)N1Cc1ccc(cc1)N(=O)=O)OC
• Title of publication: Diastereoselective synthesis of novel aza-diketopiperazines via a domino cyclohydrocarbonylation/addition process
• Authors of publication: Pierre Regenass; Jean-Francois Margathe; Andre Mann; Jean Suffert; Marcel Hibert; Nicolas Girard; Dominique Bonnet
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 9657
• a: 8.3044 ± 0.0004 Å
• b: 10.8929 ± 0.0005 Å
• c: 9.6338 ± 0.0005 Å
• α: 90°
• β: 90.269 ± 0.001°
• γ: 90°
• Cell volume: 871.45 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No