Information card for entry 1520661

Structure parameters

• Formula: C20 H16 Br2 O
• Calculated formula: C20 H16 Br2 O
• SMILES: Brc1ccc(OCC=C)c(c1)C(=C=C1CC1)c1ccc(Br)cc1
• Title of publication: Gold(i)-catalyzed cycloisomerization of vinylidenecyclopropane-enes via carbene or non-carbene processes
• Authors of publication: Li, De-Yao; Wei, Yin; Marek, Ilan; Tang, Xiang-Ying; Shi, Min
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5519
• a: 7.1574 ± 0.0015 Å
• b: 11.25 ± 0.002 Å
• c: 22.434 ± 0.005 Å
• α: 84.231 ± 0.005°
• β: 84.177 ± 0.005°
• γ: 89.834 ± 0.005°
• Cell volume: 1787.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1242
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No