Information card for entry 7115811

Structure parameters

• Formula: C26 H33 Br O2
• Calculated formula: C26 H33 Br O2
• SMILES: Brc1ccc(C[C@H]2[C@@]3([C@@H]([C@@H]([C@@](CC[C@H]3CCC2)(C)O)c2ccccc2)C)O)cc1.Brc1ccc(C[C@@H]2[C@]3([C@H]([C@H]([C@](CC[C@@H]3CCC2)(C)O)c2ccccc2)C)O)cc1
• Title of publication: SmI2-H2O-mediated 5-exo/6-exo lactone radical cyclisation cascades
• Authors of publication: Irem Yalavac; Sarah E. Lyons; Michael R. Webb; David J. Procter
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12863
• a: 11.0845 ± 0.0003 Å
• b: 12.9326 ± 0.0003 Å
• c: 15.6251 ± 0.0004 Å
• α: 91.858 ± 0.001°
• β: 97.458 ± 0.001°
• γ: 94.863 ± 0.001°
• Cell volume: 2210.8 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No