Information card for entry 1502979

Structure parameters

• Chemical name: 4-Azi-1-fluoroadamantane
• Formula: C10 H13 F N2
• Calculated formula: C10 H13 F N2
• SMILES: FC12CC3C4(N=N4)C(C1)CC(C2)C3
• Title of publication: 2H-Azirines from a concerted addition of alkylcarbenes to nitrile groups.
• Authors of publication: Knoll, Wolfgang; Mieusset, Jean-Luc; Arion, Vladimir B.; Brecker, Lothar; Brinker, Udo H.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2366 - 2369
• a: 14.0215 ± 0.0004 Å
• b: 14.0215 ± 0.0004 Å
• c: 8.8612 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1742.13 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No