Information card for entry 4031856

Structure parameters

• Formula: C17 H17 N3 O2 S
• Calculated formula: C17 H17 N3 O2 S
• SMILES: S(=O)(=O)(c1ccccc1)/C=C/[C@@H](N=N#N)CCc1ccccc1
• Title of publication: Aminooxylation Horner-Wadsworth-Emmons Sequence for the Synthesis of Enantioenriched γ-Functionalized Vinyl Sulfones.
• Authors of publication: Doherty, William; Evans, Paul
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 4
• Pages of publication: 1416 - 1424
• a: 9.9158 ± 0.0002 Å
• b: 7.8871 ± 0.0001 Å
• c: 11.6418 ± 0.0003 Å
• α: 90°
• β: 112.716 ± 0.003°
• γ: 90°
• Cell volume: 839.84 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No