Information card for entry 7159382

Structure parameters

• Formula: C18 H18 N2 O9 S2
• Calculated formula: C18 H18 N2 O9 S2
• Title of publication: Cyclic β-hydroxy-α-nitrosulfone isomers readily interconvert <i>via</i> open-chain aldehyde forms.
• Authors of publication: Wade, Peter A.; Tandon, Ruchi; Carroll, Patrick J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 24
• Pages of publication: 5033 - 5039
• a: 8.2381 ± 0.0002 Å
• b: 9.8787 ± 0.0003 Å
• c: 25.0484 ± 0.0006 Å
• α: 90.026 ± 0.002°
• β: 92.03 ± 0.002°
• γ: 91.303 ± 0.002°
• Cell volume: 2036.67 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No