Information card for entry 4117717

Structure parameters

• Formula: C22 H17 N3 O2 S
• Calculated formula: C22 H17 N3 O2 S
• SMILES: S(=O)(=O)([C@]1([C@@H](C(C[C@@H]1C=C)(C#N)C#N)c1ccccc1)C#N)c1ccccc1.S(=O)(=O)([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: 27.215 ± 0.003 Å
• b: 9.5265 ± 0.0009 Å
• c: 15.1182 ± 0.0013 Å
• α: 90°
• β: 106.753 ± 0.003°
• γ: 90°
• Cell volume: 3753.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No