Information card for entry 4129704

Structure parameters

• Formula: C22 H29 N O3 S
• Calculated formula: C22 H29 N O3 S
• SMILES: [C@@H]12CCCC[C@]31CC(=O)[C@@](CCN2S(=O)(=O)c1ccc(cc1)C)(C3)C(=C)C.[C@H]12CCCC[C@@]31CC(=O)[C@](CCN2S(=O)(=O)c1ccc(cc1)C)(C3)C(=C)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: 19.21 ± 0.002 Å
• b: 7.084 ± 0.0006 Å
• c: 30.223 ± 0.003 Å
• α: 90°
• β: 98.459 ± 0.006°
• γ: 90°
• Cell volume: 4068.1 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No