Information card for entry 1507681

Structure parameters

• Formula: C14 H21 Au Cl3 N3 O4 S2
• Calculated formula: C14 H21 Au Cl3 N3 O4 S2
• SMILES: C1(N(C=CN1Cc1ccccn1)CCCS(=O)(=O)O)=[Au](Cl)(Cl)Cl.CS(C)=O
• Title of publication: Cycloisomerization versus hydration reactions in aqueous media: a Au(III)-NHC catalyst that makes the difference.
• Authors of publication: Tomás-Mendivil, Eder; Toullec, Patrick Y.; Díez, Josefina; Conejero, Salvador; Michelet, Véronique; Cadierno, Victorio
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2520 - 2523
• a: 25.769 ± 0.005 Å
• b: 11.48 ± 0.005 Å
• c: 18.59 ± 0.005 Å
• α: 90°
• β: 107.214 ± 0.005°
• γ: 90°
• Cell volume: 5253 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No