Information card for entry 4132000

Structure parameters

• Formula: C20 H22 O
• Calculated formula: C20 H22 O
• SMILES: O=C(c1ccccc1)[C@H]1CC(C[C@@H]1c1ccccc1)(C)C
• Title of publication: Diastereo- and Enantioselective Formal [3 + 2] Cycloaddition of Cyclopropyl Ketones and Alkenes via Ti-Catalyzed Radical Redox Relay.
• Authors of publication: Hao, Wei; Harenberg, Johannes H.; Wu, Xiangyu; MacMillan, Samantha N.; Lin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 10
• Pages of publication: 3514 - 3517
• a: 5.8408 ± 0.0001 Å
• b: 16.7324 ± 0.0004 Å
• c: 7.8935 ± 0.0002 Å
• α: 90°
• β: 92.485 ± 0.002°
• γ: 90°
• Cell volume: 770.71 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No