Information card for entry 7115483

Structure parameters

• Formula: C16 H21 N3 O3
• Calculated formula: C16 H21 N3 O3
• SMILES: c1(ccccc1)CN1C(=O)N2CCC[C@H](N2C(=O)[C@@H]1C)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: 10.6284 ± 0.0006 Å
• b: 11.6932 ± 0.0006 Å
• c: 25.7411 ± 0.0015 Å
• α: 90°
• β: 101.369 ± 0.003°
• γ: 90°
• Cell volume: 3136.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No