Information card for entry 7150506

Structure parameters

• Chemical name: (+/-)-6-acetyl-1-methyl-7lambda4-thiabicyclo[2.2.1]hepta-2-en-7-one
• Formula: C9 H12 O2 S
• Calculated formula: C9 H12 O2 S
• SMILES: S1(=O)[C@]2([C@@H](C[C@@H]1C=C2)C(=O)C)C.S1(=O)[C@@]2([C@H](C[C@H]1C=C2)C(=O)C)C
• 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: 11.1658 ± 0.0009 Å
• b: 6.6249 ± 0.0005 Å
• c: 13.2296 ± 0.001 Å
• α: 90°
• β: 111.526 ± 0.0012°
• γ: 90°
• Cell volume: 910.37 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1014
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2658
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No