Information card for entry 4119341

Structure parameters

• Formula: C20 H18 F3 N O2 S
• Calculated formula: C20 H18 F3 N O2 S
• SMILES: c12c(cccc1)[C@@]1(C[C@@](C(=C)C)(c3c1ccc(c3)C(F)(F)F)C)NS2(=O)=O.c12c(cccc1)[C@]1(C[C@](C(=C)C)(c3c1ccc(c3)C(F)(F)F)C)NS2(=O)=O
• Title of publication: Iridium-Catalyzed [3 + 2] Annulation of Cyclic N-Sulfonyl Ketimines with 1,3-Dienes via C-H Activation
• Authors of publication: Takahiro Nishimura; Yusuke Ebe; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2092 - 2095
• a: 12.5101 ± 0.0002 Å
• b: 10.678 ± 0.0002 Å
• c: 14.8831 ± 0.0003 Å
• α: 90°
• β: 113.176 ± 0.0008°
• γ: 90°
• Cell volume: 1827.69 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No