Information card for entry 4518524

Structure parameters

• Common name: CHTosMe
• Formula: C15 H22 N2 O2 S
• Calculated formula: C15 H22 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(NC1CCCCC1)\C)c1ccc(cc1)C
• Title of publication: Experiments and DFT Computations Combine to Decipher Fe-Catalyzed Amidine Synthesis through Nitrene Transfer and Nitrile Insertion
• Authors of publication: Coin, Guillaume; Dubourdeaux, Patrick; Avenier, Frédéric; Patra, Ranjan; Castro, Ludovic; Lebrun, Colette; Bayle, Pierre-Alain; Pécaut, Jacques; Blondin, Geneviève; Maldivi, Pascale; Latour, Jean-Marc
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 2253 - 2266
• a: 28.027 ± 0.002 Å
• b: 10.1457 ± 0.0007 Å
• c: 12.2742 ± 0.0009 Å
• α: 90°
• β: 114.564 ± 0.001°
• γ: 90°
• Cell volume: 3174.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0665
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No