Information card for entry 4103332

Structure parameters

• Formula: C19 H24 O4 S
• Calculated formula: C19 H24 O4 S
• SMILES: S(=O)(=O)(C[C@@]12[C@@H](C[C@]3(O[C@]3(C2)C)C)CCCC1=O)c1ccccc1.S(=O)(=O)(C[C@]12[C@H](C[C@@]3(O[C@@]3(C2)C)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: 6.7742 ± 0.0017 Å
• b: 10.931 ± 0.003 Å
• c: 12.355 ± 0.003 Å
• α: 100.562 ± 0.004°
• β: 105.036 ± 0.004°
• γ: 90.395 ± 0.004°
• Cell volume: 867.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No