Information card for entry 4078610

Structure parameters

• Formula: C24 H30 Br N O3 S
• Calculated formula: C24 H30 Br N O3 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@@H]3[C@](C2)(CC(=O)C(=C2CCCCC2)C3=C(C)C)C)cc1.Brc1ccc(S(=O)(=O)N2C[C@H]3[C@@](C2)(CC(=O)C(=C2CCCCC2)C3=C(C)C)C)cc1
• 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: 12.2812 ± 0.0012 Å
• b: 13.3467 ± 0.0014 Å
• c: 15.9608 ± 0.0017 Å
• α: 77.98 ± 0.002°
• β: 74.061 ± 0.002°
• γ: 89.87 ± 0.003°
• Cell volume: 2456.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No