Information card for entry 4129262

Structure parameters

• Formula: C13 H15 N O2 S
• Calculated formula: C13 H15 N O2 S
• SMILES: S(=O)(=O)(N1CC=C[C@@H]1C=C)c1ccc(cc1)C
• Title of publication: Enantioselective olefin metathesis with cyclometalated ruthenium complexes.
• Authors of publication: Hartung, John; Dornan, Peter K.; Grubbs, Robert H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 37
• Pages of publication: 13029 - 13037
• a: 6.2426 ± 0.0004 Å
• b: 7.7345 ± 0.0005 Å
• c: 25.5322 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1232.78 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.528
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No