Information card for entry 4129706

Structure parameters

• Formula: C22 H29 N O3 S
• Calculated formula: C22 H29 N O3 S
• SMILES: C1C[C@]2(C(=O)[C@@H]3CCCC[C@]3(CN1S(=O)(=O)c1ccc(cc1)C)C2)C(=C)C.C1C[C@@]2(C(=O)[C@H]3CCCC[C@@]3(CN1S(=O)(=O)c1ccc(cc1)C)C2)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: 12.8249 ± 0.0005 Å
• b: 13.1568 ± 0.0006 Å
• c: 14.1193 ± 0.0007 Å
• α: 85.712 ± 0.002°
• β: 75.187 ± 0.003°
• γ: 61.523 ± 0.002°
• Cell volume: 2021.45 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No