Information card for entry 1515679

Structure parameters

• Formula: C27 H27 N O2 S
• Calculated formula: C27 H27 N O2 S
• SMILES: c1ccc(cc1)[C@@H]1C[C@H]1[C@@]12[C@@H](c3ccccc3)[C@@H]1CN(C2)S(=O)(=O)c1ccc(C)cc1.c1ccc(cc1)[C@H]1C[C@@H]1[C@]12[C@H](c3ccccc3)[C@H]1CN(C2)S(=O)(=O)c1ccc(C)cc1
• 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: 13.6368 ± 0.0012 Å
• b: 7.9693 ± 0.0008 Å
• c: 21.253 ± 0.0017 Å
• α: 90°
• β: 97.724 ± 0.002°
• γ: 90°
• Cell volume: 2288.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No