Information card for entry 1505254

Structure parameters

• Chemical name: rac-(1R,2S,6R,7R,10R)-1,10-dibromotricyclo[5.2.2.0^2,6^]undeca-3,8-diene
• Formula: C11 H12 Br2
• Calculated formula: C11 H12 Br2
• SMILES: Br[C@H]1[C@]2(Br)[C@H]3C=CC[C@H]3[C@@H](C=C2)C1.Br[C@@H]1[C@@]2(Br)[C@@H]3C=CC[C@@H]3[C@H](C=C2)C1
• 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: 12.886 ± 0.003 Å
• b: 11.131 ± 0.002 Å
• c: 7.185 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1030.6 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections included in the refinement: 0.0378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No