Information card for entry 4103238

Structure parameters

• Formula: C23 H33 Br O4
• Calculated formula: C23 H33 Br O4
• SMILES: Br[C@@H]1C([C@@H]2CCC(=C)[C@H]([C@]2(CC1)C)Cc1cc(O)c(cc1O)C=O)(C)C.OC.Br[C@H]1C([C@H]2CCC(=C)[C@@H]([C@@]2(CC1)C)Cc1cc(O)c(cc1O)C=O)(C)C.OC
• Title of publication: Simple Reagents for Direct Halonium-Induced Polyene Cyclizations
• Authors of publication: Scott A. Snyder; Daniel S. Treitler; Alexandria P. Brucks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14303 - 14314
• a: 8.4507 ± 0.0013 Å
• b: 11.6837 ± 0.0018 Å
• c: 13.062 ± 0.002 Å
• α: 63.818 ± 0.002°
• β: 73.597 ± 0.002°
• γ: 71.708 ± 0.002°
• Cell volume: 1083.1 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No