Information card for entry 7150505

Structure parameters

• Chemical name: (+/-)-2,4-dichloro-cis-3a,4,7,7a-tetrahydro-cis-4,7-epithio- 1-benzothiophene-trans-1-syn-8-dioxide
• Formula: C8 H6 Cl2 O2 S2
• Calculated formula: C8 H6 Cl2 O2 S2
• SMILES: ClC1=C[C@H]2[C@@H](S1=O)[C@@H]1S(=O)[C@@]2(Cl)C=C1.ClC1=C[C@@H]2[C@H](S1=O)[C@H]1S(=O)[C@]2(Cl)C=C1
• Title of publication: Dioxygenase-catalysed oxidation of monosubstituted thiophenes: sulfoxidation versus dihydrodiol formation
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Gunaratne, Nimal; Haughey, Simon A.; Kennedy, Martina A.; Malone, John F.; Allen, Christopher C. R.; Dalton, Howard
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 984
• a: 8.283 ± 0.003 Å
• b: 12.655 ± 0.004 Å
• c: 9.554 ± 0.002 Å
• α: 90°
• β: 90.09 ± 0.02°
• γ: 90°
• Cell volume: 1001.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No