Information card for entry 4024273

Structure parameters

• Formula: C25 H28 O
• Calculated formula: C25 H28 O
• SMILES: O=C([C@@H]1CC(=C(c2ccccc2)c2ccccc2)C(=C(C)C)C1(C)C)C
• Title of publication: A Catalytic Method for the Preparation of Polysubstituted Cyclopentanes: [3+2] Cycloaddition of Vinylidenecyclopropanes with Activated Olefins Catalyzed by Triflic Imide
• Authors of publication: Wei Li; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 856 - 860
• a: 7.5888 ± 0.0008 Å
• b: 15.6047 ± 0.0017 Å
• c: 17.3915 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2059.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No