Information card for entry 4510603

Structure parameters

• Formula: C12 H12 N O2.5 S2
• Calculated formula: C12 H12 N O2.5 S2
• SMILES: S1C2=C(S[C@H](O)C[C@H]2c2ccccc2)NC1=O.O
• Title of publication: Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.
• Authors of publication: Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei
• Journal of publication: ACS combinatorial science
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 298 - 308
• a: 11.1316 ± 0.0003 Å
• b: 7.8164 ± 0.0002 Å
• c: 14.689 ± 0.0004 Å
• α: 90°
• β: 97.406 ± 0.002°
• γ: 90°
• Cell volume: 1267.41 ± 0.06 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No