Information card for entry 4109783

Structure parameters

• Common name: 5+2+1 product
• Chemical name: cis-1-methyl-6-oxo-3-phenyl-10-oxabicyclo[6.3.0]undec-2-ene
• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: O1C[C@@H]2[C@@](C=C(CCC(=O)C2)c2ccccc2)(C1)C.O1C[C@H]2[C@](C=C(CCC(=O)C2)c2ccccc2)(C1)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: 8.6264 ± 0.0017 Å
• b: 11.231 ± 0.002 Å
• c: 14.416 ± 0.003 Å
• α: 90°
• β: 98.86 ± 0.03°
• γ: 90°
• Cell volume: 1380 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No