Information card for entry 7109224

Structure parameters

• Formula: C11 H10 N2 O2 S
• Calculated formula: C11 H10 N2 O2 S
• SMILES: S=C1N2[C@@H](CC(=O)N1)c1ccccc1[C@@H]2O.S=C1N2[C@H](CC(=O)N1)c1ccccc1[C@H]2O
• Title of publication: Stereoselective synthesis of aminoindanols via an efficient cascade aza-Michael-aldol reaction
• Authors of publication: Hui Qian; Wanxiang Zhao; Herman H-Y. Sung; Ian D. Williams; Jianwei Sun
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4361
• a: 14.0959 ± 0.0006 Å
• b: 7.5933 ± 0.0003 Å
• c: 20.2857 ± 0.0008 Å
• α: 90°
• β: 104.158 ± 0.004°
• γ: 90°
• Cell volume: 2105.32 ± 0.15 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No