Information card for entry 1505252

Structure parameters

• Chemical name: 4,4-dibromotetracyclo[6.2.1.0^2,7^.0^3,5^]undec-9-ene
• Formula: C11 H12 Br2
• Calculated formula: C11 H12 Br2
• SMILES: BrC1(Br)[C@H]2[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C[C@@H]12)C4.BrC1(Br)[C@@H]2[C@H]3[C@H]4C=C[C@@H]([C@H]3C[C@H]12)C4
• 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: 9.6375 ± 0.0008 Å
• b: 10.0279 ± 0.0008 Å
• c: 11.1469 ± 0.0009 Å
• α: 90°
• β: 109.864 ± 0.004°
• γ: 90°
• Cell volume: 1013.18 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No