Information card for entry 7213141

Structure parameters

• Formula: C20 H20 O4 S
• Calculated formula: C20 H20 O4 S
• SMILES: O1C(C(=O)C(=C1)c1c(cc(c(c1)OC)OC)Sc1ccccc1)(C)C
• Title of publication: Lewis acid mediated elimination and rearrangement reactions of α-chlorosulfides derived from phenylthio-substituted 4,5-dihydrofuran-3(2H )-ones.
• Authors of publication: McCarthy, Daniel G.; Collins, Cornelius C.; O’Driscoll, Joan P.; Lawrence, Simon E.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 3667
• a: 5.9199 ± 0.0019 Å
• b: 16.419 ± 0.005 Å
• c: 18.436 ± 0.005 Å
• α: 90°
• β: 93.33 ± 0.03°
• γ: 90°
• Cell volume: 1788.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1625
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No