Information card for entry 7114751

Structure parameters

• Formula: C21 H20 O5 S3
• Calculated formula: C21 H20 O5 S3
• SMILES: S=C1SC(=C(S1)C(c1c(OC)cc(OC)cc1)c1c(OC)cc(OC)cc1)C=O
• Title of publication: A novel route towards formylated 1,3-dithiole-2-thiones via an unprecedented allylic 1,4-diol rearrangement
• Authors of publication: Khan, Tahir; Skabara, Peter J.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 4
• Pages of publication: 369
• a: 12.732 ± 0.003 Å
• b: 13.131 ± 0.003 Å
• c: 13.04 ± 0.003 Å
• α: 90°
• β: 96.88 ± 0.03°
• γ: 90°
• Cell volume: 2164.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No