Information card for entry 7155633

Structure parameters

• Formula: C23 H19 N3 O2
• Calculated formula: C23 H19 N3 O2
• SMILES: c1ccccc1Cn1nnc2COc3ccccc3c3ccccc3OCc12
• 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: 9.5443 ± 0.0001 Å
• b: 19.2006 ± 0.0002 Å
• c: 20.0739 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3678.67 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No