Information card for entry 7204244

Structure parameters

• Formula: C14 H18 O2 S
• Calculated formula: C14 H17 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: 11.296 ± 0.003 Å
• b: 22.296 ± 0.003 Å
• c: 10.547 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2656.3 ± 1.3 ų
• Cell temperature: 295.2 K
• Ambient diffraction temperature: 295.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.038
• Goodness-of-fit parameter for all reflections: 1.398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.84
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No