Information card for entry 7213140

Structure parameters

• Formula: C20 H21 Cl O4 S
• Calculated formula: C20 H21 Cl O4 S
• SMILES: O1C(C(=O)[C@@]([C@H]1c1ccc(c(c1)OC)OC)(Cl)Sc1ccccc1)(C)C.O1C(C(=O)[C@]([C@@H]1c1ccc(c(c1)OC)OC)(Cl)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: 12.291 ± 0.004 Å
• b: 11.696 ± 0.002 Å
• c: 13.693 ± 0.003 Å
• α: 90 ± 0.013°
• β: 96.95 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 1954 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.0888
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No