Information card for entry 7113576

Structure parameters

• Formula: C21 H22 O8
• Calculated formula: C21 H22 O8
• SMILES: O([C@H]1O[C@H]2[C@@H](O[C@@H](OC2)c2ccccc2)[C@@]23OC(=O)C[C@]13C(=C(O2)C)C(=O)C)C
• Title of publication: Stereoselective synthesis of 2,2-bis(C-branched-chain)glucopyranosid-3-ulose via an autoxidation‒Michael addition reaction
• Authors of publication: Liu, Hong-Min; Zhang, Fuyi; Zou, Da-Peng
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 2044 - 2045
• a: 8.8818 ± 0.0018 Å
• b: 8.5242 ± 0.0017 Å
• c: 13.488 ± 0.003 Å
• α: 90°
• β: 103.36 ± 0.03°
• γ: 90°
• Cell volume: 993.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103853
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No