Information card for entry 4514008

Structure parameters

• Formula: C17 H24 N O3 S
• Calculated formula: C17 H24 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@@H](O[C@@H](CC2)C)C)c1ccc(cc1)C
• Title of publication: Rhodium-Catalyzed Stereoselective Intramolecular Tandem Reaction of Vinyloxiranes with Alkynes: Atom- and Step-Economical Synthesis of Multifunctional Mono-, Bi-, and Tricyclic Compounds
• Authors of publication: Feng, Jian-Jun; Zhang, Junliang
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1533
• a: 9.0973 ± 0.0002 Å
• b: 8.2011 ± 0.0002 Å
• c: 22.9008 ± 0.0006 Å
• α: 90°
• β: 99.357 ± 0.001°
• γ: 90°
• Cell volume: 1685.85 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No