Information card for entry 7112035

Structure parameters

• Formula: C17 H30 N2 O3 Si
• Calculated formula: C17 H30 N2 O3 Si
• SMILES: C1(=C\[Si](C)(C)C)/[C@]2([C@](C(=O)N(C(=O)N2C)C)(CC1)CC(C)C)O.C1(=C\[Si](C)(C)C)/[C@@]2([C@@](C(=O)N(C(=O)N2C)C)(CC1)CC(C)C)O
• 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: 24.0386 ± 0.0014 Å
• b: 17.4493 ± 0.0011 Å
• c: 18.3975 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7717 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1642
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No