Information card for entry 4131289

Structure parameters

• Formula: C16 H19 Br
• Calculated formula: C16 H19 Br
• SMILES: Brc1c(C2=C[C@@H]3CCCCCC[C@H]23)cccc1.Brc1c(C2=C[C@H]3CCCCCC[C@@H]23)cccc1
• Title of publication: Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture.
• Authors of publication: de Orbe, M. Elena; Amenós, Laura; Kirillova, Mariia S.; Wang, Yahui; López-Carrillo, Verónica; Maseras, Feliu; Echavarren, Antonio M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 30
• Pages of publication: 10302 - 10311
• a: 7.3559 ± 0.0003 Å
• b: 8.7429 ± 0.0003 Å
• c: 10.5801 ± 0.0004 Å
• α: 88.022 ± 0.003°
• β: 86.294 ± 0.003°
• γ: 75.705 ± 0.003°
• Cell volume: 657.86 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No