Information card for entry 1505253

Structure parameters

• Chemical name: 4,5exo-dibromo-endo-tricyclo[6.2.1.0^2,7^]undeca-3,9-diene
• Formula: C11 H12 Br2
• Calculated formula: C11 H12 Br2
• SMILES: BrC1=C[C@@H]2[C@@H]3C=C[C@H]([C@@H]2C[C@H]1Br)C3.BrC1=C[C@H]2[C@H]3C=C[C@@H]([C@H]2C[C@@H]1Br)C3
• Title of publication: Cope rearrangement versus a novel tandem retro-Diels-Alder-Diels-Alder reaction with role reversal.
• Authors of publication: Su, Kuan-Jen; Mieusset, Jean-Luc; Arion, Vladimir B.; Brecker, Lothar; Brinker, Udo H.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 113 - 115
• a: 13.0891 ± 0.0012 Å
• b: 10.9312 ± 0.0009 Å
• c: 14.527 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2078.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No