Information card for entry 4122550

Structure parameters

• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: N(C1CCc2ccccc12)S(=O)(=O)c1ccc(cc1)C
• Title of publication: A Versatile Tripodal Cu(I) Reagent for C-N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C-H Aminations/Amidinations and Olefin Aziridinations.
• Authors of publication: Bagchi, Vivek; Paraskevopoulou, Patrina; Das, Purak; Chi, Lingyu; Wang, Qiuwen; Choudhury, Amitava; Mathieson, Jennifer S.; Cronin, Leroy; Pardue, Daniel B.; Cundari, Thomas R.; Mitrikas, George; Sanakis, Yiannis; Stavropoulos, Pericles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11362 - 11381
• a: 9.086 ± 0.004 Å
• b: 9.68 ± 0.005 Å
• c: 10.479 ± 0.005 Å
• α: 101.788 ± 0.007°
• β: 107.192 ± 0.007°
• γ: 115.555 ± 0.007°
• Cell volume: 733.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1839
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No