Information card for entry 1554747

Structure parameters

• Formula: C25 H17 Cl3 N2 O2 S
• Calculated formula: C25 H17 Cl3 N2 O2 S
• SMILES: c1(ccccc1[C@@H]1[C@@]2(C(=O)Nc3ccccc23)[C@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl.c1(ccccc1[C@H]1[C@]2(C(=O)Nc3ccccc23)[C@@]21SC(=NC2=O)c1ccccc1)Cl.ClCCl
• Title of publication: Organocatalytic asymmetric synthesis of highly functionalized spiro-thiazolone‒cyclopropane-oxindoles bearing two vicinal spiro quaternary centers
• Authors of publication: Wang, Shengzheng; Guo, Zhongjie; Wu, Ying; Liu, Wei; Liu, Xueying; Zhang, Shengyong; Sheng, Chunquan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1442
• a: 13.0109 ± 0.0008 Å
• b: 11.5329 ± 0.0005 Å
• c: 16.1284 ± 0.0009 Å
• α: 90°
• β: 109.629 ± 0.006°
• γ: 90°
• Cell volume: 2279.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.3338
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No