Information card for entry 4026508

Structure parameters

• Formula: C15 H16 O2
• Calculated formula: C15 H16 O2
• SMILES: O[C@@H](C(C)C)C#CC#Cc1ccc(OC)cc1
• Title of publication: Chiral Propargyl Alcohols via the Enantioselective Addition of Terminal Di- and Triynes to Aldehydes
• Authors of publication: Erin R. Graham; Rik R. Tykwinski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6574 - 6583
• a: 5.0855 ± 0.0001 Å
• b: 9.6271 ± 0.0003 Å
• c: 25.6576 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.16 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0319
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No