Information card for entry 7118812

Structure parameters

• Formula: C16 H19 Br
• Calculated formula: C16 H19 Br
• SMILES: Brc1ccc2c(c1)[C@@]13[C@H]([C@H](C2)CC3)CCCC1.Brc1ccc2c(c1)[C@]13[C@@H]([C@@H](C2)CC3)CCCC1
• Title of publication: Acid-promoted bicyclization of arylacetylenes to benzobicyclo[3.2.1]octanes through cationic rearrangements.
• Authors of publication: Su, Xiang; Sun, Yihua; Yao, Jiannian; Chen, Hui; Chen, Chao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4537 - 4540
• a: 18.281 ± 0.003 Å
• b: 7.3569 ± 0.0012 Å
• c: 19.925 ± 0.004 Å
• α: 90°
• β: 104.092 ± 0.012°
• γ: 90°
• Cell volume: 2599.1 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No