Information card for entry 1515677

Structure parameters

• Formula: C25.5 H29.5 Cl1.5 N O2 S
• Calculated formula: C25.5 H29.5 Cl1.5 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N1C[C@@H]2[C@H]([C@@]2(C1)C1[C@H]2CCCC[C@@H]12)c1ccccc1.C(Cl)(Cl)Cl.S(=O)(=O)(c1ccc(cc1)C)N1C[C@H]2[C@@H]([C@]2(C1)C1[C@@H]2CCCC[C@H]12)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Mechanism of the gold-catalyzed cyclopropanation of alkenes with 1,6-enynes
• Authors of publication: Pérez-Galán, Patricia; Herrero-Gómez, Elena; Hog, Daniel T.; Martin, Nolwenn J. A.; Maseras, Feliu; Echavarren, Antonio M.
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 141
• a: 35.8601 ± 0.0011 Å
• b: 6.0216 ± 0.0002 Å
• c: 23.1924 ± 0.0006 Å
• α: 90°
• β: 111.979 ± 0.001°
• γ: 90°
• Cell volume: 4644.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No