Information card for entry 4118002

Structure parameters

• Common name: I_CGG_143
• Chemical name: bertozzi08
• Formula: C16 H11 N O
• Calculated formula: C16 H11 N O
• SMILES: c12ccccc1C#Cc1ccccc1C(=O)N2C
• Title of publication: Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry
• Authors of publication: Chelsea G. Gordon; Joel L. Mackey; John C. Jewett; Ellen M. Sletten; K. N. Houk; Carolyn R. Bertozzi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9199 - 9208
• a: 7.0936 ± 0.0004 Å
• b: 6.4862 ± 0.0003 Å
• c: 24.4944 ± 0.0012 Å
• α: 90°
• β: 90.04 ± 0.003°
• γ: 90°
• Cell volume: 1127 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No