Information card for entry 4025091

Structure parameters

• Formula: C16 H20 N2 O4 S
• Calculated formula: C16 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1C(=O)C[C@H]2N(CC(C2)(C)C)C1=O)c1ccccc1C
• Title of publication: Enantioselective Intramolecular Oxidative Aminocarbonylation of Alkenylureas Catalyzed by Palladium-Spiro Bis(isoxazoline) Complexes
• Authors of publication: Tetsuya Tsujihara; Toshio Shinohara; Kazuhiro Takenaka; Shinobu Takizawa; Kiyotaka Onitsuka; Minoru Hatanaka; Hiroaki Sasai
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9274 - 9279
• a: 8.1 ± 0.003 Å
• b: 8.189 ± 0.003 Å
• c: 24.65 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1635 ± 1 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.737
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No