Information card for entry 7244614

Structure parameters

• Formula: C12 H22 O11
• Calculated formula: C12 H22 O11
• SMILES: O1[C@@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@]1(O[C@H]([C@H](O)[C@H]1O)CO)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: 7.7727 ± 0.0009 Å
• b: 8.7216 ± 0.0011 Å
• c: 10.8637 ± 0.0011 Å
• α: 90°
• β: 102.983 ± 0.011°
• γ: 90°
• Cell volume: 717.63 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0926
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No