Information card for entry 4119550

Structure parameters

• Formula: C17 H20 Br2 O
• Calculated formula: C17 H20 Br2 O
• SMILES: Br[C@]12[C@@H](Br)CCC[C@@H]1[C@H]([C@@H](C2=O)C)c1ccc(cc1)C
• Title of publication: Salen Promoted Enantioselective Nazarov Cyclizations of Activated and Unactivated Dienones
• Authors of publication: Gerri E. Hutson; Yunus E. Türkmen; Viresh H. Rawal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4988 - 4991
• a: 10.254 ± 0.011 Å
• b: 6.962 ± 0.008 Å
• c: 11.58 ± 0.013 Å
• α: 90°
• β: 110.196 ± 0.016°
• γ: 90°
• Cell volume: 775.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2063
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No