Information card for entry 4117715

Structure parameters

• Formula: C23 H17 N3 O
• Calculated formula: C23 H17 N3 O
• SMILES: O=C([C@]1([C@@H](C(C[C@@H]1C=C)(C#N)C#N)c1ccccc1)C#N)c1ccccc1.O=C([C@@]1([C@H](C(C[C@H]1C=C)(C#N)C#N)c1ccccc1)C#N)c1ccccc1
• Title of publication: Fe-Catalyzed Allylic C-C-Bond Activation: Vinylcyclopropanes As Versatile a1,a3,d5-Synthons in Traceless Allylic Substitutions and [3 + 2]-Cycloadditions
• Authors of publication: André P. Dieskau; Michael S. Holzwarth; Bernd Plietker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5048 - 5051
• a: 9.627 ± 0.003 Å
• b: 11.363 ± 0.004 Å
• c: 16.729 ± 0.006 Å
• α: 91.016 ± 0.016°
• β: 93.314 ± 0.014°
• γ: 95.991 ± 0.013°
• Cell volume: 1816.5 ± 1.1 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: 0.1294
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No