Information card for entry 4027175

Structure parameters

• Formula: C23 H25 N O3 S
• Calculated formula: C23 H25 N O3 S
• SMILES: [C@@H]12CCCCC1=C[C@]1(COCc3c1cccc3)N2S(=O)(=O)c1ccc(cc1)C.[C@H]12CCCCC1=C[C@@]1(COCc3c1cccc3)N2S(=O)(=O)c1ccc(cc1)C
• Title of publication: Coinage Metals-Catalyzed Cascade Reactions of Aryl Alkynylaziridines: Silver(I)-Single vs Gold(I)-Double Cyclizations
• Authors of publication: Nicolas Kern; Aurélien Blanc; Solène Miaskiewicz; Michelle Robinette; Jean-Marc Weibel; Patrick Pale
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4323 - 4341
• a: 22.5705 ± 0.0017 Å
• b: 22.5705 ± 0.0017 Å
• c: 8.0007 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4075.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No