Information card for entry 1511890

Structure parameters

• Formula: C27 H26 N2 O6 S
• Calculated formula: C27 H26 N2 O6 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@]1([C@@H]([C@@H](N(=O)=O)CC[C@H]1CC(=O)OCC)c1c2c(cccc2)ccc1)C#N
• Title of publication: Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers.
• Authors of publication: Rajkumar, Sundaram; Shankland, Kenneth; Goodman, Jonathan M.; Cobb, Alexander J. A.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1386 - 1389
• a: 6.945 ± 0.003 Å
• b: 17.2536 ± 0.0005 Å
• c: 20.6291 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.9 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No