Information card for entry 1502393

Structure parameters

• Formula: C26 H25 N O7 S
• Calculated formula: C26 H25 N O7 S
• SMILES: S(=O)(=O)(c1ccccc1)C1=C([C@@]2(C(=C1)C(=O)OC)c1ccccc1N(C2=O)C(=O)OC(C)(C)C)C
• Title of publication: Tertiary amine-catalyzed chemoselective and asymmetric [3 + 2] annulation of Morita-Baylis-Hillman carbonates of isatins with propargyl sulfones.
• Authors of publication: Peng, Jing; Huang, Xin; Jiang, Lin; Cui, Hai-Lei; Chen, Ying-Chun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4584 - 4587
• a: 8.6914 ± 0.0013 Å
• b: 12.794 ± 0.002 Å
• c: 22.586 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2511.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No