Information card for entry 4109785

Structure parameters

• Common name: [5+2+1] cycloadduct
• Chemical name: cis-N-p-toluenesulfonyl-7-methyl-3-oxo-10-azabicyclo[6.3.0]undec-6-ene
• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2CC(=O)CCC=C([C@H]2C1)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2CC(=O)CCC=C([C@@H]2C1)C)c1ccc(cc1)C
• Title of publication: A Computationally Designed Rh(I)-Catalyzed Two-Component [5+2+1] Cycloaddition of Ene-vinylcyclopropanes and CO for the Synthesis of Cyclooctenones
• Authors of publication: Yuanyuan Wang; Jingxin Wang; Jiachun Su; Feng Huang; Lei Jiao; Yong Liang; Dazhi Yang; Shiwei Zhang; Paul A. Wender; Zhi-Xiang Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10060 - 10061
• a: 6.0392 ± 0.0012 Å
• b: 18.492 ± 0.004 Å
• c: 16.3 ± 0.003 Å
• α: 90°
• β: 97.27 ± 0.03°
• γ: 90°
• Cell volume: 1805.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No