Information card for entry 4021653

Structure parameters

• Chemical name: Methyl-4-O-(2,3-di-O-benzyl-4,6-O-[1-cyano-2-(2-iodophenyl)] ethylidene-β-D-mannopyranosyl)-2,3-O-isopropylidene-α-L-rhamnopyranoside
• Formula: C47 H52 I N10 O12
• Calculated formula: C43 H53.5 I N O11
• SMILES: [C@H]1(OC)[C@@H]2OC(O[C@@H]2[C@@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3O[C@](OC[C@H]3O2)(C#N)Cc2c(I)cccc2)[C@@H](O1)C)(C)C.CCOCC
• Title of publication: 4,6-O-[1-Cyano-2-(2-iodophenyl)ethylidene] Acetals. Improved Second-Generation Acetals for the Stereoselective Formation of β-D-Mannopyranosides and Regioselective Reductive Radical Fragmentation to β-D-Rhamnopyranosides. Scope and Limitations
• Authors of publication: David Crich; Albert A. Bowers
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3452 - 3463
• a: 11.073 ± 0.002 Å
• b: 11.844 ± 0.002 Å
• c: 17.13 ± 0.003 Å
• α: 106.076 ± 0.003°
• β: 99.448 ± 0.003°
• γ: 90.43 ± 0.003°
• Cell volume: 2126.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No