Information card for entry 7155511

Structure parameters

• Formula: C12 H14 O3 S
• Calculated formula: C12 H14 O3 S
• SMILES: [C@H]1([C@H](CCC1=O)c1ccccc1)S(=O)(=O)C
• Title of publication: Enantioselective copper catalysed intramolecular C-H insertion reactions of α-diazo-β-keto sulfones, α-diazo-β-keto phosphine oxides and 2-diazo-1,3-diketones; the influence of the carbene substituent.
• Authors of publication: Shiely, Amy E.; Slattery, Catherine N.; Ford, Alan; Eccles, Kevin S.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 2609 - 2628
• a: 11.8164 ± 0.0018 Å
• b: 9.2321 ± 0.0011 Å
• c: 11.9043 ± 0.0019 Å
• α: 90°
• β: 110.492 ± 0.003°
• γ: 90°
• Cell volume: 1216.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No