Information card for entry 4023906

Structure parameters

• Formula: C19 H22 O6 S
• Calculated formula: C19 H22 O6 S
• SMILES: S(=O)(c1ccc(cc1)C)[C@]12CC=C([C@H]1[C@@H](OC2=O)OCC)C(=O)OCC
• Title of publication: Totally Regio- and Stereoselective Behavior of Mono- and Diactivated Cyclic Alkenes in the Lu Reaction: Synthesis of Enantiopure Functionalized Cyclopentanes
• Authors of publication: José L. García Ruano; Alberto Núñez, Jr.; M. Rosario Martín; Alberto Fraile
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9366 - 9371
• a: 10.3207 ± 0.0003 Å
• b: 7.6282 ± 0.0003 Å
• c: 12.6921 ± 0.0005 Å
• α: 90°
• β: 112.593 ± 0.002°
• γ: 90°
• Cell volume: 922.54 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No