Information card for entry 7104900

Structure parameters

• Formula: C17 H16 Cl2 Cu N2 O2 S
• Calculated formula: C17 H16 Cl2 Cu N2 O2 S
• SMILES: [Cu]1(Cl)([N](=S(c2c(OC)cccc2)(=O)C)c2cccc3ccc[n]1c23)Cl
• Title of publication: A new class of C1-symmetric monosulfoximine ligands for enantioselective hetero Diels‒Alder reactions
• Authors of publication: Bolm, Carsten; Verrucci, Marinella; Simic, Oliver; Cozzi, Pier Giorgio; Raabe, Gerhard; Okamura, Hiroaki
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 2826 - 2827
• a: 9.2118 ± 0.0007 Å
• b: 9.2989 ± 0.0007 Å
• c: 22.5174 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1928.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.022
• Goodness-of-fit parameter for all reflections: 2.387
• Goodness-of-fit parameter for all reflections included in the refinement: 2.404
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No