Information card for entry 4103924

Structure parameters

• Formula: C27 H31 N O S
• Calculated formula: C26 H28 N O2 S
• SMILES: S(=O)(=O)(N[C@@H]1C(c2ccccc2)(c2ccccc2)CCC[C@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1C(c2ccccc2)(c2ccccc2)CCC[C@@H]1C)c1ccc(cc1)C
• Title of publication: Selective C-H Activation α to Primary Amines. Bridging Metallaaziridines for Catalytic, Intramolecular α-Alkylation
• Authors of publication: Jason A. Bexrud; Patrick Eisenberger; David C. Leitch; Philippa R. Payne; Laurel L. Schafer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2116 - 2118
• a: 12.8333 ± 0.0006 Å
• b: 9.9404 ± 0.0005 Å
• c: 34.8473 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4445.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No