Information card for entry 2206409

Structure parameters

• Chemical name: 2-Bromoethyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside
• Formula: C16 H23 Br O10
• Calculated formula: C16 H23 Br O10
• SMILES: BrCCO[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C
• Title of publication: 2-Bromoethyl 2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranoside
• Authors of publication: Ivan Halasz; Renata Odžak; Srđanka Tomić; Dubravka Matković-Čalogović
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2644 - o2645
• a: 9.4153 ± 0.0012 Å
• b: 9.8326 ± 0.0014 Å
• c: 11.2069 ± 0.0019 Å
• α: 90°
• β: 96.391 ± 0.012°
• γ: 90°
• Cell volume: 1031.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes