Information card for entry 2216307

Structure parameters

• Chemical name: (1<i>S</i>,2<i>S</i>)-1-(2-Bromo-4-hydroxy-3,5-dimethoxyphenyl)propane- 1,2,3-triol
• Formula: C11 H15 Br O6
• Calculated formula: C11 H15 Br O6
• SMILES: Brc1c(cc(OC)c(O)c1OC)[C@H](O)[C@@H](O)CO
• Title of publication: (1<i>S</i>,2<i>S</i>)-1-(2-Bromo-4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol
• Authors of publication: Chand, Satish; Willis, Anthony C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4866 - o4866
• a: 6.6489 ± 0.0001 Å
• b: 11.2217 ± 0.0002 Å
• c: 17.0148 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1269.51 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0296
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes