Information card for entry 1555161

Structure parameters

• Formula: C23 H24 O4
• Calculated formula: C23 H24 O4
• SMILES: O=C(OC)C1(C[C@H]2c3c([C@@H]1[C@H](C2)Cc1ccccc1)cccc3)C(=O)OC.O=C(OC)C1(C[C@@H]2c3c([C@H]1[C@@H](C2)Cc1ccccc1)cccc3)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: 8.759 ± 0.0018 Å
• b: 21.523 ± 0.004 Å
• c: 10.067 ± 0.002 Å
• α: 90°
• β: 104.55 ± 0.03°
• γ: 90°
• Cell volume: 1837 ± 0.7 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: 0.0748
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No