Information card for entry 7109223

Structure parameters

• Formula: C20 H23 N O3 S
• Calculated formula: C20 H23 N O3 S
• SMILES: S(=O)(N[C@H]1c2c([C@@H](O)[C@@H]1C(=O)c1ccccc1)cccc2)C(C)(C)C
• 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: 5.687 Å
• b: 10.6636 ± 0.0001 Å
• c: 29.8209 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1808.46 ± 0.02 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.0255
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No