Information card for entry 7208842

Structure parameters

• Formula: C8 H6 Br2 N2 O4 S2
• Calculated formula: C8 H6 Br2 N2 O4 S2
• SMILES: O[C@H](c1sc(Br)nc1Br)[C@@H]1SC(=O)N(C1=O)C.O.O[C@@H](c1sc(Br)nc1Br)[C@H]1SC(=O)N(C1=O)C.O
• 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: 20.804 ± 0.002 Å
• b: 11.9934 ± 0.0014 Å
• c: 10.9684 ± 0.0011 Å
• α: 90°
• β: 102.666 ± 0.002°
• γ: 90°
• Cell volume: 2670.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0913
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No