Information card for entry 4025092

Structure parameters

• Formula: C23 H38 N2 O2
• Calculated formula: C23 H38 N2 O2
• SMILES: C12(CC[C@@H]3C(C(C)C)(ON=C13)C(C)C)CC[C@@H]1C(C(C)C)(ON=C21)C(C)C.C12(CC[C@H]3C(C(C)C)(ON=C13)C(C)C)CC[C@H]1C(C(C)C)(ON=C21)C(C)C
• 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: 6.996 ± 0.006 Å
• b: 26.305 ± 0.004 Å
• c: 11.977 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2204 ± 2 ų
• Cell temperature: 198.1 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No