Information card for entry 1515681

Structure parameters

• Formula: C28 H29 N O2 S
• Calculated formula: C28 H29 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@](C1)([C@H]2c1ccccc1)[C@@H]1[C@H]([C@H]1c1ccccc1)C.Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2[C@@](C1)([C@@H]2c1ccccc1)[C@H]1[C@@H]([C@@H]1c1ccccc1)C
• 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: 34.3459 ± 0.0017 Å
• b: 11.0908 ± 0.0006 Å
• c: 12.4392 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4738.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No