Information card for entry 7152390

Structure parameters

• Formula: C18 H22 O5 S
• Calculated formula: C18 H22 O5 S
• Title of publication: Synthesis of optically active dihydropyrans from asymmetric [4 + 2] cycloaddition of β,γ-unsaturated α-ketoesters with allenic esters.
• Authors of publication: Pei, Cheng-Kui; Jiang, Yu; Shi, Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 4355 - 4361
• a: 5.5779 ± 0.0005 Å
• b: 10.4276 ± 0.001 Å
• c: 31.686 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843 ± 0.3 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: 0.0495
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No