Information card for entry 4514056

Structure parameters

• Formula: C17 H21 N O3 S
• Calculated formula: C17 H21 N O3 S
• SMILES: S(=O)(=O)(N1C=C([C@@H](C1)C/C=C/C)C(=O)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: 8.1166 ± 0.0005 Å
• b: 13.77 ± 0.0008 Å
• c: 15.4267 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1724.17 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No