Information card for entry 4515706

Structure parameters

• Formula: C21 H18 Br2
• Calculated formula: C21 H18 Br2
• SMILES: Brc1ccc2c(c1)c1cc(Br)ccc1c1[C@@H]3C[C@](CCC3)(C)c21.Brc1ccc2c(c1)c1cc(Br)ccc1c1[C@H]3C[C@@](CCC3)(C)c21
• Title of publication: Atom- and Step-Efficient Construction of Five-Membered Carbocycles with Alkenes and Alkynes Catalyzed by AgSbF6
• Authors of publication: Su, Xiang; Chen, Bifeng; Wang, Shaohong; Chen, Hui; Chen, Chao
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 7760
• a: 7.258 ± 0.003 Å
• b: 18.732 ± 0.007 Å
• c: 12.399 ± 0.005 Å
• α: 90°
• β: 93.746 ± 0.005°
• γ: 90°
• Cell volume: 1682.1 ± 1.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No