Information card for entry 7155632

Structure parameters

• Formula: C16 H10 Br2 O2
• Calculated formula: C16 H10 Br2 O2
• SMILES: O1CC#CCOc2ccc(Br)cc2c2cc(Br)ccc12
• 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: 14.16761 ± 0.00006 Å
• b: 7.46338 ± 0.00004 Å
• c: 28.10737 ± 0.00012 Å
• α: 90°
• β: 103.616 ± 0.0004°
• γ: 90°
• Cell volume: 2888.5 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No