Information card for entry 7204246

Structure parameters

• Formula: C14 H18 O2 S
• Calculated formula: C14 H18 O2 S
• SMILES: S(=O)([C@@H]1[C@@]2(O)CCCC[C@H]2C1)c1ccccc1.S(=O)([C@H]1[C@]2(O)CCCC[C@@H]2C1)c1ccccc1
• Title of publication: Investigations into the reaction of the lithium enolate of cyclohexanone and phenyl vinyl sulfoxide: A simple synthesis of a bicyclo[4.2.0]octan-1-ol
• Authors of publication: Loughlin, Wendy A.; Rowen, Catherine C.; Healy, Peter C.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 296
• a: 12.774 ± 0.002 Å
• b: 9.135 ± 0.002 Å
• c: 11.388 ± 0.002 Å
• α: 90°
• β: 104.79 ± 0.01°
• γ: 90°
• Cell volume: 1284.8 ± 0.4 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections: 2.004
• Goodness-of-fit parameter for all reflections included in the refinement: 2.24
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No