Information card for entry 7115486

Structure parameters

• Formula: C15 H18 N6 O2
• Calculated formula: C15 H18 N6 O2
• SMILES: c1(ccccc1)CN1C(=O)N2CCC[C@H](N2C(=O)[C@@H]1C)N=N#N
• 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: 7.9768 ± 0.0004 Å
• b: 24.4818 ± 0.0012 Å
• c: 8.0015 ± 0.0004 Å
• α: 90°
• β: 97.823 ± 0.001°
• γ: 90°
• Cell volume: 1548.04 ± 0.13 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: 0.0518
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No