Information card for entry 2208377

Structure parameters

• Chemical name: 6-(Acetoxymethyl)-2-[(2R,3R,4R,5S)-3,4-diacetoxy-2,5-bis(chloromethyl)- 2,3,4,5-tetrahydrofuran-2-yloxy]-5-chloro-3,4,5,6-tetrahydro-2H-pyran-3,4-diyl diacetate toluene solvate
• Formula: C29 H37 Cl3 O13
• Calculated formula: C29 H37 Cl3 O13
• SMILES: Cl[C@H]1[C@H](O[C@H](O[C@@]2(O[C@@H]([C@@H](OC(=O)C)[C@@H]2OC(=O)C)CCl)CCl)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C.Cc1ccccc1
• Title of publication: 6-(Acetoxymethyl)-5-chloro-2-[(2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-3,4-diacetoxy-2,5-bis(chloromethyl)-2,3,4,5-tetrahydrofuran-2-yloxy]-3,4,5,6-tetrahydro-2<i>H</i>-pyran-3,4-diyl diacetate toluene solvate
• Authors of publication: Hui-Liang Wen; Zhi-Jie Fang; Zi-Sheng Wu; Ming-Yong Xie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1157 - o1159
• a: 8.3693 ± 0.0013 Å
• b: 13.072 ± 0.002 Å
• c: 31.603 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3457.5 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.138
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes