Information card for entry 4119340

Structure parameters

• Formula: C24 H27 N O4 S
• Calculated formula: C24 H27 N O4 S
• SMILES: c12ccccc1[C@]13c4c(cccc4)[C@@]([C@@H]1C)(C)[C@@H](CC(=O)OC(C)(C)C)N3S2(=O)=O.c12ccccc1[C@@]13c4c(cccc4)[C@]([C@H]1C)(C)[C@H](CC(=O)OC(C)(C)C)N3S2(=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: 8.9566 ± 0.0003 Å
• b: 9.482 ± 0.0003 Å
• c: 14.1756 ± 0.0004 Å
• α: 104.589 ± 0.0018°
• β: 90.0697 ± 0.0018°
• γ: 114.248 ± 0.0017°
• Cell volume: 1054.78 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No