Information card for entry 4103330

Structure parameters

• Formula: C19 H24 O2 S
• Calculated formula: C19 H24 O2 S
• SMILES: S(=O)(C[C@@]12[C@@H](CC(=C(C)C2)C)CCCC1=O)c1ccccc1.S(=O)(C[C@]12[C@H](CC(=C(C)C2)C)CCCC1=O)c1ccccc1
• Title of publication: A Straightforward Route to Functionalizedtrans-Diels-Alder Motifs
• Authors of publication: Jun Hee Lee; Yandong Zhang; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14330 - 14333
• a: 10.757 ± 0.003 Å
• b: 22.315 ± 0.005 Å
• c: 7.0957 ± 0.0016 Å
• α: 90°
• β: 94.897 ± 0.003°
• γ: 90°
• Cell volume: 1697.1 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.1757
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No