Information card for entry 4035205

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S(=O)(=O)(N1c2c([C@@H](O)[C@H]3C(=O)CCC[C@@H]13)cc(OC)cc2)c1ccc(cc1)C
• Title of publication: Organocatalytic Domino Entry to an Octahydroacridine Scaffold Bearing Three Contiguous Stereocenters.
• Authors of publication: Li, Shuang; Wang, Jing; Xia, Peng-Ju; Zhao, Qing-Lan; Wang, Chao-Ming; Xiao, Jun-An; Chen, Xiao-Qing; Xiang, Hao-Yue; Yang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 12284 - 12290
• a: 8.7508 ± 0.0006 Å
• b: 7.8977 ± 0.0005 Å
• c: 14.1765 ± 0.0011 Å
• α: 90°
• β: 95.447 ± 0.004°
• γ: 90°
• Cell volume: 975.33 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No