Information card for entry 4127390

Structure parameters

• Formula: C20 H18 O2
• Calculated formula: C20 H18 O2
• SMILES: O=C1[C@](C#Cc2ccccc2)(c2ccc(O)cc2)CCCC1
• Title of publication: Catalytic Enantioselective Pinacol and Meinwald Rearrangements for the Construction of Quaternary Stereocenters.
• Authors of publication: Wu, Hua; Wang, Qian; Zhu, Jieping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11372 - 11377
• a: 8.32811 ± 0.00006 Å
• b: 10.96364 ± 0.00007 Å
• c: 16.54433 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1510.6 ± 0.017 ų
• Cell temperature: 140.01 ± 0.1 K
• Ambient diffraction temperature: 140.01 ± 0.1 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: 0.0252
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No