Information card for entry 4106260

Structure parameters

• Formula: C22 H25 Br O4
• Calculated formula: C22 H25 Br O4
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@@]3(C(=CCC3)[C@@]3(O)CC(=O)CC[C@]3(C2)C)C)cc1.Brc1ccc(C(=O)O[C@H]2[C@]3(C(=CCC3)[C@]3(O)CC(=O)CC[C@@]3(C2)C)C)cc1
• Title of publication: A Concise, Stereocontrolled Total Synthesis of Rippertenol
• Authors of publication: Scott A. Snyder; Daniel A. Wespe; J. Marian von Hof
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8850 - 8853
• a: 21.341 ± 0.004 Å
• b: 7.8924 ± 0.0015 Å
• c: 11.615 ± 0.002 Å
• α: 90°
• β: 93.219 ± 0.003°
• γ: 90°
• Cell volume: 1953.2 ± 0.6 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: 0.1301
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No