Information card for entry 4129707

Structure parameters

• Formula: C19 H25 N O3 S
• Calculated formula: C19 H25 N O3 S
• SMILES: CC(=C)[C@@]12C(=O)C[C@](C1)(C)CN(CC2)S(=O)(=O)c1ccc(cc1)C.CC(=C)[C@]12C(=O)C[C@@](C1)(C)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: 6.61 ± 0.005 Å
• b: 15.133 ± 0.014 Å
• c: 19.221 ± 0.017 Å
• α: 70.813 ± 0.013°
• β: 89.806 ± 0.011°
• γ: 89.28 ± 0.011°
• Cell volume: 1816 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1315
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No