Information card for entry 1503113

Structure parameters

• Formula: C22 H28 Br2 O2
• Calculated formula: C22 H28 Br2 O2
• SMILES: Brc1cc(C(=O)O[C@H]2CC[C@@]3(C(=C)[C@H](CC[C@H]3C2(C)C)C)C)cc(Br)c1.Brc1cc(C(=O)O[C@@H]2CC[C@]3(C(=C)[C@@H](CC[C@@H]3C2(C)C)C)C)cc(Br)c1
• Title of publication: Synthetic access to bent polycycles by cation-pi cyclization.
• Authors of publication: Shenvi, Ryan A.; Corey, E. J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3548 - 3551
• a: 9.211 ± 0.002 Å
• b: 10.794 ± 0.002 Å
• c: 11.994 ± 0.004 Å
• α: 106.031 ± 0.005°
• β: 96.445 ± 0.005°
• γ: 112.428 ± 0.003°
• Cell volume: 1027.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No