Information card for entry 7109221

Structure parameters

• Formula: C23 H21 N O4 S
• Calculated formula: C23 H21 N O4 S
• SMILES: S(=O)(=O)(N[C@H]1[C@@H]([C@@H](O)c2c1cccc2)C(=O)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1[C@H]([C@H](O)c2c1cccc2)C(=O)c1ccccc1)c1ccc(cc1)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: 17.9255 ± 0.0005 Å
• b: 9.5117 ± 0.0002 Å
• c: 24.5699 ± 0.0008 Å
• α: 90°
• β: 102.966 ± 0.003°
• γ: 90°
• Cell volume: 4082.4 ± 0.2 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No