Information card for entry 7114750

Structure parameters

• Formula: C19 H16 O3 S3
• Calculated formula: C19 H16 O3 S3
• SMILES: C1(=S)SC2=C([C@@H](c3ccccc3OC)O[C@@H]2c2ccccc2OC)S1.C1(=S)SC2=C([C@H](c3ccccc3OC)O[C@H]2c2ccccc2OC)S1
• 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: 10.349 ± 0.002 Å
• b: 12.081 ± 0.002 Å
• c: 15.099 ± 0.003 Å
• α: 91 ± 0.03°
• β: 103.07 ± 0.03°
• γ: 90.72 ± 0.03°
• Cell volume: 1838.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No