Information card for entry 4129709

Structure parameters

• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• SMILES: C=C(C)[C@]12C(=O)C[C@H](C1)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: 10.9297 ± 0.0002 Å
• b: 11.738 ± 0.0002 Å
• c: 13.0327 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0304
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No