Information card for entry 4034440

Structure parameters

• Chemical name: (R)-4-benzyl-3-vinyl-1,4-diazaspiro[5.5]undecane-2,5-dione
• Formula: C18 H22 N2 O2
• Calculated formula: C18 H22 N2 O2
• SMILES: O=C1NC2(C(=O)N([C@@H]1C=C)Cc1ccccc1)CCCCC2
• Title of publication: Catalytic Asymmetric Synthesis of Diketopiperazines by Intramolecular Tsuji-Trost Allylation.
• Authors of publication: Faltracco, Matteo; Cotogno, Silvia; Vande Velde, Christophe M. L.; Ruijter, Eelco
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12058 - 12070
• a: 11.3081 ± 0.0003 Å
• b: 10.6674 ± 0.0003 Å
• c: 13.9179 ± 0.0004 Å
• α: 90°
• β: 101.426 ± 0.003°
• γ: 90°
• Cell volume: 1645.62 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.064
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No