Information card for entry 4127325

Structure parameters

• Formula: C12 H15 Au B Br2 F4 N2 O3
• Calculated formula: C12 H15 Au B Br2 F4 N2 O3
• SMILES: [Au]1([n]2c(C3OC[C@@H]([N]1=3)C(C)(C)C)cccc2)(Br)Br.[B](F)(F)(F)[F-].O.O
• Title of publication: Mechanism of Au(III)-Mediated Alkoxycyclization of a 1,6-Enyne.
• Authors of publication: Reiersølmoen, Ann Christin; Csókás, Dániel; Pápai, Imre; Fiksdahl, Anne; Erdélyi, Máté
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 7.6982 ± 0.0007 Å
• b: 9.3376 ± 0.0008 Å
• c: 15.6254 ± 0.0014 Å
• α: 90°
• β: 102.663 ± 0.002°
• γ: 90°
• Cell volume: 1095.88 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No