Information card for entry 7151220

Structure parameters

• Common name: Derived Allylic Alcohols
• Formula: C20 H25 N O6
• Calculated formula: C20 H25 N O6
• SMILES: O1[C@@H]2OC(O[C@@H]2[C@@H](OCc2ccccc2)[C@H]1[C@@H]1OC(=O)N2[C@@H]1CCC2)(C)C
• Title of publication: Synthesis of tetrahydroxy perhydroaza-azulenes: tandem Johnson-Claisen rearrangement of D-glucose-derived allylic alcohols.
• Authors of publication: Markad, Shankar D.; Karanjule, Narayan S.; Sharma, Tarun; Sabharwal, Sushma G.; Puranik, Vedavati G.; Dhavale, Dilip D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 13
• Pages of publication: 2549 - 2555
• a: 5.5259 ± 0.0004 Å
• b: 10.0212 ± 0.0007 Å
• c: 34.6 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No