Information card for entry 4078609

Structure parameters

• Formula: C25 H33 N O3 S
• Calculated formula: C25 H33 N O3 S
• SMILES: S(=O)(=O)(N1CC[C@H]2CC(=O)C(=C3CCCCC3)C(=C(C)C)[C@@H]2C1)c1ccc(cc1)C
• Title of publication: Rhodium(I)-Catalyzed Pauson–Khand-type [3 + 2 + 1] Cycloaddition Reaction of Ene-Vinylidenecyclopropanes and CO: A Highly Regio- and Stereoselective Synthetic Approach for the Preparation of Aza- and Oxa-Bicyclic Compounds
• Authors of publication: Lu, Bei-Li; Wei, Yin; Shi, Min
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4601
• a: 8.1706 ± 0.0005 Å
• b: 12.2862 ± 0.0007 Å
• c: 23.6896 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2378.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No