Information card for entry 2205886

Structure parameters

• Chemical name: (2R,3R,4R)-Methyl 2-bromo-3,4-dihydroxy-3,4-O-isopropylidenetetrahydrofuran- 2-carboxylate
• Formula: C9 H13 Br O5
• Calculated formula: C9 H13 Br O5
• SMILES: Br[C@@]1(OC[C@@H]2[C@H]1OC(O2)(C)C)C(=O)OC
• Title of publication: (2<i>R</i>,3<i>R</i>,4<i>R</i>)-Methyl 2-bromo-3,4-dihydroxy-3,4-<i>O</i>-isopropylidenetetrahydrofuran-2-carboxylate
• Authors of publication: Probert, Michael R.; Watkin, David J.; Stewart, Alistair J.; Storer, Richard; Fleet, George W. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1718 - o1720
• a: 6.6195 ± 0.0002 Å
• b: 10.4127 ± 0.0003 Å
• c: 16.3294 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1125.53 ± 0.07 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0501
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9731
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes