Information card for entry 7155513

Structure parameters

• Formula: C17 H15 Br O3 S
• Calculated formula: C17 H15 Br O3 S
• SMILES: [C@@H]1([C@@H](CCC1=O)c1ccccc1)S(=O)(=O)c1ccc(cc1)Br
• 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: 7.8064 ± 0.0014 Å
• b: 12.6377 ± 0.0019 Å
• c: 16.783 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1655.7 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No