Information card for entry 4103925

Structure parameters

• Formula: C18 H21 N O2 S
• Calculated formula: C18 H20 N O2 S
• SMILES: S(=O)(=O)(N[C@H]1c2ccccc2CC[C@@H]1C)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1c2ccccc2CC[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: 7.5843 ± 0.0008 Å
• b: 9.7333 ± 0.0011 Å
• c: 11.8584 ± 0.0013 Å
• α: 88.595 ± 0.003°
• β: 83.254 ± 0.003°
• γ: 68.29 ± 0.003°
• Cell volume: 807.5 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.563
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No