Information card for entry 4122567

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: OC[C@@H](C#Cc1ccccc1)[C@H](O)c1ccccc1C
• Title of publication: Diastereo- and Enantioselective Reactions of Bis(pinacolato)diboron, 1,3-Enynes, and Aldehydes Catalyzed by an Easily Accessible Bisphosphine-Cu Complex.
• Authors of publication: Meng, Fanke; Haeffner, Fredrik; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11304 - 11307
• a: 10.1568 ± 0.001 Å
• b: 6.1364 ± 0.0006 Å
• c: 12.3308 ± 0.0012 Å
• α: 90°
• β: 110.03 ± 0.002°
• γ: 90°
• Cell volume: 722.05 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0258
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No