Information card for entry 4116489

Structure parameters

• Chemical name: (4R,5S,S(S))-4-(tert-butylsulfinyl)bicyclo(3.3.0)oct-1-en-3-one
• Formula: C12 H18 O2 S
• Calculated formula: C12 H18 O2 S
• SMILES: S(=O)([C@H]1C(=O)C=C2[C@@H]1CCC2)C(C)(C)C
• Title of publication: The tert-Butylsulfinyl Group as a Highly Efficient Chiral Auxiliary in Asymmetric Pauson-Khand Reactions
• Authors of publication: Javier Adrio; Juan C. Carretero
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 7411 - 7412
• a: 10.526 ± 0.003 Å
• b: 10.774 ± 0.003 Å
• c: 10.818 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 0.586
• Goodness-of-fit parameter for significantly intense reflections: 0.582
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No