Information card for entry 7112036

Structure parameters

• Formula: C12 H18 N2 O3
• Calculated formula: C12 H18 N2 O3
• SMILES: C12(C(N(C(=O)N(C1=O)C)C)O)CCC=CCC2
• Title of publication: Structural analysis and reactivity of unusual tetrahedral intermediates enabled by SmI2-mediated reduction of barbituric acids: vinylogous N-acyliminium additions to alpha-hydroxy-N-acyl-carbamides
• Authors of publication: Michal Szostak; Brice Sautier; David J. Procter
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2518
• a: 8.3649 ± 0.0004 Å
• b: 6.9926 ± 0.0004 Å
• c: 19.9506 ± 0.001 Å
• α: 90°
• β: 93.726 ± 0.003°
• γ: 90°
• Cell volume: 1164.49 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.2615
• Weighted residual factors for all reflections included in the refinement: 0.2736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No