Information card for entry 2017945

Structure parameters

• Chemical name: 9,9-dimethyl-2,4,8,10-tetraoxa-3λ^4^-thiaspiro[5.5]undecan-3-one
• Formula: C8 H14 O5 S
• Calculated formula: C8 H14 O5 S
• SMILES: C12(COC(C)(C)OC1)COS(OC2)=O
• Title of publication: The mixed diol–dithiol 2,2-bis(sulfanylmethyl)propane-1,3-diol: characterization of key intermediates on a new synthetic pathway
• Authors of publication: Simmons, Trevor R.; Pickett, Christopher J.; Wright, Joseph A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o1 - o5
• a: 13.1287 ± 0.001 Å
• b: 6.0588 ± 0.0005 Å
• c: 12.5024 ± 0.0012 Å
• α: 90°
• β: 98.135 ± 0.008°
• γ: 90°
• Cell volume: 984.49 ± 0.15 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes