Information card for entry 4126588

Structure parameters

• Formula: C21 H26 O3 Si
• Calculated formula: C21 H26 O3 Si
• SMILES: [Si](C1=C2C(=C(CCCC2)C)[C@@H](OC(=O)c2ccccc2)C1=O)(C)(C)C
• Title of publication: Computationally Guided Catalyst Design in the Type I Dynamic Kinetic Asymmetric Pauson–Khand Reaction of Allenyl Acetates
• Authors of publication: Burrows, Lauren C.; Jesikiewicz, Luke T.; Lu, Gang; Geib, Steven J.; Liu, Peng; Brummond, Kay M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.3418 ± 0.0002 Å
• b: 11.7784 ± 0.0003 Å
• c: 20.0842 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1973.33 ± 0.08 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 4
• 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: 0.0253
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No