Information card for entry 7208841

Structure parameters

• Formula: C11 H10 N2 O5 S
• Calculated formula: C11 H10 N2 O5 S
• SMILES: S1C(=O)N(C(=O)[C@H]1[C@@H](O)c1ccc(N(=O)=O)cc1)C.S1C(=O)N(C(=O)[C@@H]1[C@H](O)c1ccc(N(=O)=O)cc1)C
• Title of publication: An uncatalyzed aldol reaction of thiazolidinediones
• Authors of publication: Paladhi, Sushovan; Chauhan, Ajay; Dhara, Kalyan; Tiwari, Ashwani Kumar; Dash, Jyotirmayee
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2990
• a: 10.788 ± 0.0005 Å
• b: 16.5308 ± 0.0008 Å
• c: 7.1104 ± 0.0003 Å
• α: 90°
• β: 106.861 ± 0.001°
• γ: 90°
• Cell volume: 1213.52 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No