Information card for entry 4107496

Structure parameters

• Formula: C22 H24 O5
• Calculated formula: C22 H24 O5
• SMILES: O(c1cccc2C[C@@H]3[C@@H]4C(=O)C(=CC5(OCCO5)[C@@H]4CC=C3c12)C)COC
• Title of publication: A Direct Route to Fluostatin C by a Fascinating Diels-Alder Reaction
• Authors of publication: Maolin Yu; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2783 - 2785
• a: 38.433 ± 0.003 Å
• b: 5.439 ± 0.0004 Å
• c: 18.8955 ± 0.0015 Å
• α: 90°
• β: 110.179 ± 0.001°
• γ: 90°
• Cell volume: 3707.4 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No