Information card for entry 7155629

Structure parameters

• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: COC(=O)c1ccc2OCC#CCOc3ccccc3c2c1
• 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: 19.9896 ± 0.0004 Å
• b: 7.31234 ± 0.0001 Å
• c: 20.2663 ± 0.0004 Å
• α: 90°
• β: 106.139 ± 0.0019°
• γ: 90°
• Cell volume: 2845.59 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No