Information card for entry 1562166

Structure parameters

• Formula: C16 H14 O2 S
• Calculated formula: C16 H14 O2 S
• SMILES: c1ccccc1S(=O)(=O)C12CC1(C2)c1ccccc1
• Title of publication: Synthesis of 1,3-disubstituted bicyclo[1.1.0]butanes <i>via</i> directed bridgehead functionalization.
• Authors of publication: McNamee, Ryan E.; Haugland, Marius M.; Nugent, Jeremy; Chan, Rachel; Christensen, Kirsten E.; Anderson, Edward A.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7480 - 7485
• a: 6.256 ± 0.0003 Å
• b: 7.6732 ± 0.0003 Å
• c: 28.1296 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.32 ± 0.09 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0389
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0021
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No