Information card for entry 4510602

Structure parameters

• Formula: C21 H17 N O3 S
• Calculated formula: C21 H17 N O3 S
• SMILES: S1[C@]2([C@H](c3ccccc3)CC=C(C=O)[C@H]2c2ccccc2)C(=O)NC1=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: 9.8991 ± 0.001 Å
• b: 9.8991 ± 0.001 Å
• c: 19.413 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1902.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.744
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No