Information card for entry 7150148

Structure parameters

• Common name: Methyl 6,7-di(benzoyloxy)-2,2-dimethylperhydro-1,3- benzodioxole-4-carboxylate
• Chemical name: Methyl 6,7-di(benzoyloxy)-2,2-dimethylperhydro-1,3-benzodioxole-4-carboxylate
• Formula: C25 H26 O8
• Calculated formula: C25 H26 O8
• SMILES: O1[C@H]2[C@@H](OC1(C)C)[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C[C@@H]2C(=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: 6.622 ± 0.002 Å
• b: 8.534 ± 0.002 Å
• c: 39.364 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2224.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.2819
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No