Information card for entry 4118004

Structure parameters

• Common name: II-CGG-DIFO
• Chemical name: bertozzi13
• Formula: C17 H18 F2 O2
• Calculated formula: C17 H18 F2 O2
• SMILES: C1(C#CCCCCC1Cc1ccc(cc1)C(=O)OC)(F)F
• 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: 8.2069 ± 0.0002 Å
• b: 12.1823 ± 0.0004 Å
• c: 14.7485 ± 0.0004 Å
• α: 96.544 ± 0.001°
• β: 95.01 ± 0.001°
• γ: 93.412 ± 0.001°
• Cell volume: 1455.74 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No