Information card for entry 4127326

Structure parameters

• Formula: C12 H16 Au Br2 N3 O4
• Calculated formula: C12 H16 Au Br2 N3 O4
• SMILES: [Au]1(Br)(Br)[n]2c(C(=O)N1[C@H](CON(=O)=O)C(C)(C)C)cccc2
• 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: 8.7138 ± 0.0008 Å
• b: 9.4502 ± 0.0009 Å
• c: 10.8207 ± 0.001 Å
• α: 90°
• β: 111.987 ± 0.002°
• γ: 90°
• Cell volume: 826.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No