Information card for entry 7130562

Structure parameters

• Chemical name: (1R,2R,3R,4R,5S,6S)-6-hydroxy-6-(2-(pyridin-2-yl)ethyl)cyclohexane-1,2,3,4,5-pentayl pentaacetate
• Formula: C23 H29 N O11
• Calculated formula: C23 H29 N O11
• SMILES: O[C@]1([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)CCc1ncccc1.O[C@@]1([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C)CCc1ncccc1
• Title of publication: Site-selective C–H alkylation of myo-inositol via organic photoredox catalysis
• Authors of publication: Cao, Haonan; Guo, Tianyun; Deng, Xuemei; Huo, Xing; Tang, Shouchu; Liu, Jian; Wang, Xiaolei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.5958 ± 0.00009 Å
• b: 11.62912 ± 0.0001 Å
• c: 11.80883 ± 0.0001 Å
• α: 96.0575 ± 0.0007°
• β: 90.7961 ± 0.0007°
• γ: 107.81 ± 0.0008°
• Cell volume: 1246.12 ± 0.02 ų
• Cell temperature: 294.4 ± 0.6 K
• Ambient diffraction temperature: 294.4 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No