Information card for entry 4130990

Structure parameters

• Formula: C16 H21 N O3 S
• Calculated formula: C16 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@H]2CC(=O)CC[C@@H]2[C@@H]1C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2CC(=O)CC[C@H]2[C@H]1C)c1ccc(cc1)C
• Title of publication: New Initiation Modes for Directed Carbonylative C-C Bond Activation: Rhodium-Catalyzed (3 + 1 + 2) Cycloadditions of Aminomethylcyclopropanes.
• Authors of publication: Wang, Gang-Wei; McCreanor, Niall G.; Shaw, Megan H.; Whittingham, William G.; Bower, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13501 - 13504
• a: 6.1191 ± 0.0008 Å
• b: 11.5957 ± 0.0014 Å
• c: 21.292 ± 0.002 Å
• α: 90°
• β: 90.255 ± 0.01°
• γ: 90°
• Cell volume: 1510.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1139
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No