Information card for entry 1555040

Structure parameters

• Formula: C23 H25 N O9 S
• Calculated formula: C23 H25 N O9 S
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N[C@H]1[C@@H](c2cc(OC)c(OC)cc2C1=O)C(C(=O)OC)C(=O)OC)c1ccc(C)cc1
• Title of publication: Diastereoselective access to 2-aminoindanones via the rhodium(ii)-catalyzed tandem reaction involving O‒H insertion and Michael addition
• Authors of publication: Xing, Siyang; Xia, Hanyu; Wang, Xin; Wu, Die; Xu, Xinrui; Su, Yunran; Wang, Kui; Zhu, Bolin; Guo, Junshuo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3121
• a: 9.3448 ± 0.0005 Å
• b: 11.2047 ± 0.0008 Å
• c: 12.9889 ± 0.0008 Å
• α: 106.439 ± 0.006°
• β: 97.223 ± 0.005°
• γ: 112.631 ± 0.006°
• Cell volume: 1160.92 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0626
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No