Information card for entry 4107876

Structure parameters

• Formula: C18 H25 N O2 S
• Calculated formula: C18 H25 N O2 S
• SMILES: C1N(C[C@@H]2[C@H]([C@H](C[C@H]12)/C=C/C)C)S(=O)(=O)c1ccc(cc1)C.C1N(C[C@H]2[C@@H]([C@@H](C[C@@H]12)/C=C/C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Rh(I)-Catalyzed Intramolecular [3 + 2] Cycloaddition of trans-Vinylcyclopropane-enes
• Authors of publication: Lei Jiao; Siyu Ye; Zhi-Xiang Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 7178 - 7179
• a: 10.304 ± 0.002 Å
• b: 13.205 ± 0.003 Å
• c: 13.799 ± 0.003 Å
• α: 90°
• β: 110.89 ± 0.03°
• γ: 90°
• Cell volume: 1754.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No