Information card for entry 1555162

Structure parameters

• Formula: C18 H20 O6
• Calculated formula: C18 H20 O6
• SMILES: O1COc2c1cc1[C@@H]3CC([C@H](c1c2)[C@@H](C3)C)(C(=O)OC)C(=O)OC.O1COc2c1cc1[C@H]3CC([C@@H](c1c2)[C@H](C3)C)(C(=O)OC)C(=O)OC
• Title of publication: Lewis Acid Catalyzed Formal Intramolecular [3 + 3] Cross-Cycloaddition of Cyclopropane 1,1-Diesters for Construction of Benzobicyclo[2.2.2]octane Skeletons.
• Authors of publication: Ma, Weiwei; Fang, Jie; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4180 - 4183
• a: 7.7505 ± 0.0016 Å
• b: 21.813 ± 0.004 Å
• c: 9.5132 ± 0.0019 Å
• α: 90°
• β: 94.65 ± 0.03°
• γ: 90°
• Cell volume: 1603 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No