Information card for entry 7115481

Structure parameters

• Formula: C10 H13 N3 O3
• Calculated formula: C10 H13 N3 O3
• SMILES: C1[C@@H](C[C@H]2C(=O)N3C=CCCN3C(=O)N12)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: 7.7486 ± 0.0005 Å
• b: 7.2 ± 0.0005 Å
• c: 8.8891 ± 0.0006 Å
• α: 90°
• β: 98.796 ± 0.002°
• γ: 90°
• Cell volume: 490.09 ± 0.06 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: 0.0391
• Residual factor for significantly intense reflections: 0.0327
• 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: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No