Information card for entry 7156099

Structure parameters

• Formula: C17 H14 N2 O4 S
• Calculated formula: C17 H14 N2 O4 S
• SMILES: S1[C@@H]([C@H](N(/C1=C/N(=O)=O)c1ccccc1)c1ccccc1)C(=O)O.S1[C@H]([C@@H](N(/C1=C/N(=O)=O)c1ccccc1)c1ccccc1)C(=O)O
• Title of publication: Catalyst-free synthesis of thiazolidines via sequential hydrolysis/rearrangement reactions of 5-arylidenethiazolidin-4-ones at room temperature.
• Authors of publication: Zeng, Fanxun; Zhang, Letian; Shao, Xusheng; Li, Zhong; Xu, Xiaoyong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 1932 - 1938
• a: 7.6656 ± 0.0016 Å
• b: 19.475 ± 0.004 Å
• c: 10.707 ± 0.002 Å
• α: 90°
• β: 93.755 ± 0.004°
• γ: 90°
• Cell volume: 1595 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No