Information card for entry 1502980

Structure parameters

• Chemical name: 3-(2-trans-Cyanoethenyl)-5'-fluoro-spiro[2-H-azirine-2,2'- tricyclo[3.3.1.1^3',7'^]decane
• Formula: C14 H15 F N2
• Calculated formula: C14 H15 F N2
• SMILES: FC12C[C@H]3C4([C@H](CC(C3)C2)C1)C(/C=C/C#N)=N4.FC12C[C@@H]3C4([C@@H](CC(C3)C2)C1)C(/C=C/C#N)=N4
• 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: 6.4202 ± 0.0003 Å
• b: 27.8217 ± 0.0011 Å
• c: 6.469 ± 0.0002 Å
• α: 90°
• β: 97.081 ± 0.002°
• γ: 90°
• Cell volume: 1146.69 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No