Information card for entry 7150149

Structure parameters

• Common name: Methyl(1R,2S,3R,4R,5S)-2,3,4,5-tetra(acetyloxy)cyclohexane-1- carboxylate
• Chemical name: Methyl(1R,2S,3R,4R,5S)-2,3,4,5-tetra(acetyloxy)cyclohexane-1-carboxylate
• Formula: C16 H22 O10
• Calculated formula: C16 H22 O10
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Title of publication: Chemoenzymatic synthesis of carbasugars from iodobenzene.
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Llamas, Nuria M.; Malone, John F.; O'Dowd, Colin R; Allen, Christopher C. R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1953 - 1963
• a: 5.871 ± 0.003 Å
• b: 9.395 ± 0.004 Å
• c: 16.257 ± 0.007 Å
• α: 87.588 ± 0.007°
• β: 86.434 ± 0.007°
• γ: 81.819 ± 0.007°
• Cell volume: 885.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No