Information card for entry 1520664

Structure parameters

• Formula: C20 H16 Br2 O
• Calculated formula: C20 H16 Br2 O
• SMILES: Brc1ccc2OC[C@@H]3[C@]4(C(=C(c2c1)c1ccc(Br)cc1)CC4)C3.Brc1ccc2OC[C@H]3[C@@]4(C(=C(c2c1)c1ccc(Br)cc1)CC4)C3
• 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: 6.0698 ± 0.0001 Å
• b: 11.4589 ± 0.0001 Å
• c: 13.8421 ± 0.0003 Å
• α: 67.027 ± 0.001°
• β: 85.348 ± 0.001°
• γ: 76.337 ± 0.001°
• Cell volume: 861.26 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No