Information card for entry 4119034

Structure parameters

• Formula: C16 H19 N O3 S
• Calculated formula: C16 H19 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2C(=CC(=O)C[C@H]2C1)C)c1ccc(cc1)C
• Title of publication: Stereoselective Rhodium-Catalyzed [3 + 2 + 1] Carbocyclization of Alkenylidenecyclopropanes with Carbon Monoxide: Theoretical Evidence for a Trimethylenemethane Metallacycle Intermediate
• Authors of publication: Shivnath Mazumder; Deju Shang; Daniela E. Negru; Mu-Hyun Baik; P. Andrew Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20569 - 20572
• a: 11.2299 ± 0.0007 Å
• b: 6.1185 ± 0.0004 Å
• c: 11.449 ± 0.0007 Å
• α: 90°
• β: 107.071 ± 0.001°
• γ: 90°
• Cell volume: 752 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No