Information card for entry 4514014

Structure parameters

• Formula: C16 H13 Au Cl5 N O2
• Calculated formula: C16 H13 Au Cl5 N O2
• SMILES: [Au]1(C2=C(c3cccc[n]13)OC(c1c2cccc1)OC)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Gold-Catalyzed Access to 1H-Isochromenes: Reaction Development and Mechanistic Insight
• Authors of publication: Tomás-Mendivil, Eder; Heinrich, Clément F.; Ortuno, Jean-Claude; Starck, Jérôme; Michelet, Véronique
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 380
• a: 8.2785 ± 0.0005 Å
• b: 8.9703 ± 0.0005 Å
• c: 14.5673 ± 0.0008 Å
• α: 76.336 ± 0.002°
• β: 87.282 ± 0.002°
• γ: 65.557 ± 0.002°
• Cell volume: 955.4 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No