Information card for entry 2012350

Structure parameters

• Chemical name: 1',6'-dibromo-4-fluoro-4,1',6'-trideoxysucrose monohydrate
• Formula: C12 H21 Br2 F O9
• Calculated formula: C12 H21 Br2 F O9
• SMILES: BrC[C@H]1O[C@@](O[C@H]2O[C@@H]([C@@H](F)[C@H](O)[C@H]2O)CO)([C@@H](O)[C@@H]1O)CBr.O
• Title of publication: Two halodeoxy sucrose analogues
• Authors of publication: Linden, Anthony; Lee, C. Kuan; Muhammad Sofian, A. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1363 - 1366
• a: 7.6133 ± 0.0001 Å
• b: 9.4705 ± 0.0001 Å
• c: 23.2227 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.4 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes