Information card for entry 7107942

Structure parameters

• Formula: C13 H14 N O2 S
• Calculated formula: C13 H14 N O2 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)N1C=CCC(=C)C1
• Title of publication: Regio- and stereoselective syntheses of piperidine derivatives via ruthenium-catalyzed coupling of propargylic amides and allylic alcohols
• Authors of publication: Sathiyamoorthy Murugesan; Fan Jiang; Mathieu Achard; Christian Bruneau; Sylvie Derien
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6589
• a: 8.2634 ± 0.0003 Å
• b: 20.1251 ± 0.0007 Å
• c: 30.4131 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5057.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F 2 d d
• Hall space group symbol: F -2d 2
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No