Information card for entry 4123473

Structure parameters

• Common name: WH2-17811
• Chemical name: toste105
• Formula: C22 H21 N O5 S
• Calculated formula: C22 H21 N O5 S
• SMILES: [C@@H]12[C@H](C(=O)C(=C1c1c(cccc1N2S(=O)(=O)c1ccc(cc1)C)C)C)C(=O)OC
• Title of publication: Gold(I)-Catalyzed Dearomative Rautenstrauch Rearrangement: Enantioselective Access to Cyclopenta[b]indoles.
• Authors of publication: Zi, Weiwei; Wu, Hongmiao; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150224162405005
• a: 10.0688 ± 0.0004 Å
• b: 7.9622 ± 0.0003 Å
• c: 12.9865 ± 0.0005 Å
• α: 90°
• β: 109.748 ± 0.002°
• γ: 90°
• Cell volume: 979.89 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No