Information card for entry 4078613

Structure parameters

• Formula: C23 H31 N O3 S
• Calculated formula: C23 H31 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)C[C@H](O)C(=C1CCCCC1)C2=C(C)C)c1ccccc1.S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H](O)C(=C1CCCCC1)C2=C(C)C)c1ccccc1
• 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: 14.689 ± 0.003 Å
• b: 9.005 ± 0.002 Å
• c: 32.942 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4357.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No