Information card for entry 7131705

Structure parameters

• Formula: C18 H18 O4 S
• Calculated formula: C18 H18 O4 S
• SMILES: S(=O)(=O)(c1ccccc1)[C@H]1C[C@@]2(O[C@H](Oc3c2cccc3)C)C1.S(=O)(=O)(c1ccccc1)[C@@H]1C[C@]2(O[C@@H](Oc3c2cccc3)C)C1
• Title of publication: Heteroannulation of bicyclobutane derivatives <i>via</i> Au-catalyzed hydration to enol ethers and intramolecular cyclization giving spirocyclobutanes.
• Authors of publication: Takatsuki, Masaharu; Aoyama, Hiroshi; Murai, Kenichi; Arisawa, Mitsuhiro; Sako, Makoto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 48
• Pages of publication: 7467 - 7470
• a: 8.3144 ± 0.0003 Å
• b: 9.8167 ± 0.0004 Å
• c: 20.8013 ± 0.0007 Å
• α: 90°
• β: 99.087 ± 0.007°
• γ: 90°
• Cell volume: 1676.49 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No