Information card for entry 7115484

Structure parameters

• Formula: C18 H22 N4 O6
• Calculated formula: C18 H22 N4 O6
• SMILES: C1[C@@H](C[C@H]2C(=O)N3[C@H](CCCN3C(=O)N12)OC)OCc1ccc(cc1)N(=O)=O
• 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: 7.9428 ± 0.0004 Å
• b: 10.4945 ± 0.0004 Å
• c: 21.4599 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1788.81 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0615
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No