Information card for entry 1512566

Structure parameters

• Formula: C15 H15 N O2 S
• Calculated formula: C15 H15 N O2 S
• SMILES: c1ccccc1C(=C)CNS(=O)(=O)c1ccccc1
• Title of publication: N-Bromoimide/DBU Combination as a New Strategy for Intermolecular Allylic Amination
• Authors of publication: Wei, Ying; Liang, Fushun; Zhang, Xintong
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5186
• a: 18.2298 ± 0.0011 Å
• b: 8.4545 ± 0.0004 Å
• c: 18.1304 ± 0.0009 Å
• α: 90°
• β: 93.618 ± 0.004°
• γ: 90°
• Cell volume: 2788.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No