Information card for entry 7155635

Structure parameters

• Formula: C24 H16 O2
• Calculated formula: C24 H16 O2
• SMILES: O1CC#CCOc2ccc3ccccc3c2c2c3ccccc3ccc12
• Title of publication: Strained alkynes derived from 2,2′-dihydroxy-1,1′-biaryls; synthesis and copper-free cycloaddition with azides
• Authors of publication: Del Grosso, Alessandro; Galanopoulos, Lavrentis-Dimitrios; Chiu, Cookson K. C.; Clarkson, Guy J.; O′ Connor, Peter B.; Wills, Martin
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 13.54378 ± 0.00008 Å
• b: 13.54378 ± 0.00008 Å
• c: 48.366 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7683.35 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No