Information card for entry 4513847

Structure parameters

• Formula: C18 H14 O
• Calculated formula: C18 H14 O
• SMILES: O[C@H](CC#C)c1ccccc1C#Cc1ccccc1
• Title of publication: Chiral Brønsted Acid-Catalyzed Asymmetric Allyl(propargyl)boration Reaction ofortho-Alkynyl Benzaldehydes: Synthetic Applications and Factors Governing the Enantioselectivity
• Authors of publication: Rodríguez, Elsa; Grayson, Matthew N.; Asensio, Amparo; Barrio, Pablo; Houk, K. N.; Fustero, Santos
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2506
• a: 10.5044 ± 0.0002 Å
• b: 4.7708 ± 0.0001 Å
• c: 13.7318 ± 0.0003 Å
• α: 90°
• β: 97.605 ± 0.002°
• γ: 90°
• Cell volume: 682.11 ± 0.02 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: 0.0323
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No