Information card for entry 4102209

Structure parameters

• Formula: C18 H25 N O2 S
• Calculated formula: C18 H25 N O2 S
• SMILES: S(=O)(=O)(N1[C@H]([C@@](CC1)(C)C(=C)C)C(=C)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]([C@](CC1)(C)C(=C)C)C(=C)C)c1ccc(cc1)C
• Title of publication: Conjugated Diene-Assisted Allylic C-H Bond Activation: Cationic Rh(I)-Catalyzed Syntheses of Polysubstituted Tetrahydropyrroles, Tetrahydrofurans, and Cyclopentanes from Ene-2-Dienes
• Authors of publication: Qian Li; Zhi-Xiang Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4542 - 4543
• a: 8.084 ± 0.003 Å
• b: 12.625 ± 0.004 Å
• c: 17.015 ± 0.006 Å
• α: 90°
• β: 103.119 ± 0.005°
• γ: 90°
• Cell volume: 1691.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No