Information card for entry 2205313

Structure parameters

• Chemical name: 3-(2-Bromo-4,5-dimethoxybenzyl)thiazolidine-2,4-dione
• Formula: C12 H12 Br N O4 S
• Calculated formula: C12 H12 Br N O4 S
• SMILES: COc1cc(Br)c(cc1OC)CN1C(=O)CSC1=O
• Title of publication: 3-(2-Bromo-4,5-dimethoxybenzyl)thiazolidine-2,4-dione
• Authors of publication: Yathirajan, Hemmige S.; Gaonkar, Santhosh L.; Lokanatha Rai, Kuriya M.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o655 - o656
• a: 8.6677 ± 0.001 Å
• b: 18.5082 ± 0.0018 Å
• c: 8.9746 ± 0.001 Å
• α: 90°
• β: 111.95 ± 0.009°
• γ: 90°
• Cell volume: 1335.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.037
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes