Information card for entry 4103331

Structure parameters

• Formula: C21 H28 O S
• Calculated formula: C21 H28 O S
• SMILES: S(C[C@@]12C(=O)CC(C[C@H]1CC(=C(C2)C)C)(C)C)c1ccccc1.S(C[C@]12C(=O)CC(C[C@@H]1CC(=C(C2)C)C)(C)C)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: 17.578 ± 0.003 Å
• b: 6.3654 ± 0.001 Å
• c: 17.405 ± 0.003 Å
• α: 90°
• β: 110.119 ± 0.002°
• γ: 90°
• Cell volume: 1828.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No