Information card for entry 4129710

Structure parameters

• Formula: C20 H27 N O3 S
• Calculated formula: C20 H27 N O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC[C@@]2(C(=O)[C@H]([C@](C1)(C2)C)C)C(=C)C.Cc1ccc(cc1)S(=O)(=O)N1CC[C@]2(C(=O)[C@@H]([C@@](C1)(C2)C)C)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: 20.438 ± 0.008 Å
• b: 8.21 ± 0.003 Å
• c: 11.471 ± 0.005 Å
• α: 90°
• β: 98.574 ± 0.006°
• γ: 90°
• Cell volume: 1903.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No