Information card for entry 4024274

Structure parameters

• Formula: C27 H32 O
• Calculated formula: C27 H32 O
• SMILES: O=C([C@H]1CC2=C(c3c([C@]2(C1(C)C)C(C)C)cc(cc3)C)c1ccc(cc1)C)C.O=C([C@@H]1CC2=C(c3c([C@@]2(C1(C)C)C(C)C)cc(cc3)C)c1ccc(cc1)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: 11.5475 ± 0.0011 Å
• b: 14.4793 ± 0.0014 Å
• c: 13.9396 ± 0.0013 Å
• α: 90°
• β: 108.842 ± 0.002°
• γ: 90°
• Cell volume: 2205.8 ± 0.4 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: 0.0861
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No