Information card for entry 4023907

Structure parameters

• Formula: C20 H24 O6 S
• Calculated formula: C20 H24 O6 S
• SMILES: S(c1ccc(cc1)C)([C@]12[C@H](C=C([C@H]1[C@@H](OC2=O)OCC)C(=O)OCC)C)=O
• 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: 11.0995 ± 0.0002 Å
• b: 7.8075 ± 0.0001 Å
• c: 11.6718 ± 0.0002 Å
• α: 90°
• β: 99.582 ± 0.001°
• γ: 90°
• Cell volume: 997.36 ± 0.03 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: 0.0361
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No