Information card for entry 4109784

Structure parameters

• Common name: [5+2+1] cycloadduct
• Chemical name: Dimethyl trans-3-oxo-7-methylbicyclo[6.3.0]undec-6-ene-10,10-dicarboxylate
• Formula: C16 H22 O5
• Calculated formula: C16 H22 O5
• SMILES: O=C1C[C@@H]2[C@@H](C(=CCC1)C)CC(C2)(C(=O)OC)C(=O)OC.O=C1C[C@H]2[C@H](C(=CCC1)C)CC(C2)(C(=O)OC)C(=O)OC
• 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: 13.355 ± 0.003 Å
• b: 7.8404 ± 0.0016 Å
• c: 15.21 ± 0.003 Å
• α: 90°
• β: 104.52 ± 0.03°
• γ: 90°
• Cell volume: 1541.7 ± 0.6 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: 0.0859
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No