Information card for entry 4129708

Structure parameters

• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: CC(=C)[C@@]12C[C@@H](CC1=O)CN(CC2)S(=O)(=O)c1ccc(cc1)C
• Title of publication: (4+1) vs (4+2): Catalytic Intramolecular Coupling between Cyclobutanones and Trisubstituted Allenes via C-C Activation.
• Authors of publication: Zhou, Xuan; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13715 - 13721
• a: 10.935 ± 0.002 Å
• b: 11.745 ± 0.002 Å
• c: 13.03 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1673.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No