Information card for entry 4078614

Structure parameters

• Formula: C21 H27 N O3 S
• Calculated formula: C21 H27 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CC(=O)C(=C(C)C)C2=C(C)C)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC(=O)C(=C(C)C)C2=C(C)C)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: 8.5624 ± 0.0012 Å
• b: 8.6068 ± 0.0012 Å
• c: 13.3479 ± 0.0019 Å
• α: 91.113 ± 0.002°
• β: 98.047 ± 0.002°
• γ: 95.389 ± 0.002°
• Cell volume: 969.2 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No