Information card for entry 7244613

Structure parameters

• Formula: C6 H11 Br O5
• Calculated formula: C6 H11 Br O5
• SMILES: Br[C@@H]1[C@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO.Br[C@@H]1[C@@H](O)O[C@@H]([C@H]([C@@H]1O)O)CO
• Title of publication: X-ray wavefunction refinement and comprehensive structural studies on bromo-substituted analogues of 2-deoxy-d-glucose in solid state and solution
• Authors of publication: Ziemniak, Marcin; Pawlędzio, Sylwia; Zawadzka-Kaźmierczuk, Anna; Dominiak, Paulina M.; Trzybiński, Damian; Koźmiński, Wiktor; Zieliński, Rafał; Fokt, Izabela; Priebe, Waldemar; Woźniak, Krzysztof; Pająk, Beata
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 14
• Pages of publication: 8345 - 8360
• a: 8.0544 ± 0.0008 Å
• b: 10.367 ± 0.0007 Å
• c: 10.0444 ± 0.0008 Å
• α: 90°
• β: 90.784 ± 0.008°
• γ: 90°
• Cell volume: 838.63 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0811
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2258
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No