Information card for entry 4130993

Structure parameters

• Formula: C18 H25 N O3 S
• Calculated formula: C18 H25 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]([C@H]2[C@H](C1)CCC(=O)C2)C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]([C@@H]2[C@@H](C1)CCC(=O)C2)C(C)C)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: 8.0648 ± 0.0004 Å
• b: 8.3002 ± 0.0004 Å
• c: 14.4327 ± 0.0008 Å
• α: 88.447 ± 0.003°
• β: 74.397 ± 0.003°
• γ: 69.748 ± 0.003°
• Cell volume: 870.66 ± 0.08 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: 0.0406
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No