Information card for entry 4022798

Structure parameters

• Formula: C53 H51 Br2 N Si
• Calculated formula: C59.71 H51 Br2 N Si
• SMILES: Brc1ccc(N(c2cc3c(c(c4c(c5c([C@H]4[Si](C(C)C)(C(C)C)C(C)C)cccc5)c3)[C@@H]3CC3(c3ccccc3)c3ccccc3)cc2)c2ccc(Br)cc2)cc1.CCCCCC.Brc1ccc(N(c2cc3c(c(c4c(c5c([C@@H]4[Si](C(C)C)(C(C)C)C(C)C)cccc5)c3)[C@H]3CC3(c3ccccc3)c3ccccc3)cc2)c2ccc(Br)cc2)cc1.CCCCCC
• Title of publication: Thermal C^2^-C^6^ Cyclization of Enyne-Allenes. Experimental Evidence for a Stepwise Mechanism and for an Unusual Thermal Silyl Shift
• Authors of publication: Michael Schmittel; Atul A. Mahajan; Götz Bucher; Jan W. Bats
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2166 - 2173
• a: 27.611 ± 0.006 Å
• b: 10.9289 ± 0.0018 Å
• c: 35.287 ± 0.008 Å
• α: 90°
• β: 110.669 ± 0.01°
• γ: 90°
• Cell volume: 9963 ± 3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.2023
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No