Information card for entry 7152120

Structure parameters

• Formula: C6 H8 O4
• Calculated formula: C6 H8 O4
• SMILES: O1[C@H]2OC[C@@H]1[C@@H](O)[C@H]1O[C@@H]21
• Title of publication: Skeletal rearrangements resulting from reactions of 1,6:2,3- and 1,6:3,4-dianhydro-β-D-hexopyranoses with diethylaminosulphur trifluoride.
• Authors of publication: Karban, Jindřich; Císařová, Ivana; Strašák, Tomáš; Šťastná, Lucie Červenková; Sýkora, Jan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 394 - 403
• a: 6.6936 ± 0.0005 Å
• b: 7.0452 ± 0.0005 Å
• c: 6.707 ± 0.0005 Å
• α: 90°
• β: 99.357 ± 0.002°
• γ: 90°
• Cell volume: 312.08 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for all reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections included in the refinement: 0.0268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No