Information card for entry 4102928

Structure parameters

• Common name: EMS-VIII-007B
• Chemical name: bertozzi03
• Formula: C51 H52 F8 O8
• Calculated formula: C51 H52 F8 O8
• SMILES: [C@@]12(C(CCCc3ccccc3[C@](C3=C1C(CCCc1c3cccc1)(F)F)(O2)O)(F)F)O.C(=O)(C)C.O.[C@]12(C(CCCc3ccccc3[C@@](C3=C1C(CCCc1c3cccc1)(F)F)(O2)O)(F)F)O.C(=O)(C)C.O
• Title of publication: Difluorobenzocyclooctyne: Synthesis, Reactivity, and Stabilization by β-Cyclodextrin
• Authors of publication: Ellen M. Sletten; Hitomi Nakamura; John C. Jewett; Carolyn R. Bertozzi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11799 - 11805
• a: 10.9513 ± 0.0005 Å
• b: 14.9709 ± 0.0007 Å
• c: 15.4572 ± 0.0007 Å
• α: 63.01 ± 0.002°
• β: 75.207 ± 0.002°
• γ: 80.666 ± 0.002°
• Cell volume: 2180.2 ± 0.18 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: 0.0358
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No