Information card for entry 7154958

Structure parameters

• Formula: C28 H32 N2 O2 S
• Calculated formula: C28 H32 N2 O2 S
• SMILES: S(C1=C(Nc2ccccc2)CC(CC1=O)(C)C)C1=C(Nc2ccccc2)CC(CC1=O)(C)C
• Title of publication: Sulfuration of the C(sp(2))-H bond of enaminones: a protocol for the synthesis of thioether using elemental sulfur as a sulfurating reagent.
• Authors of publication: Yang, Li-Fang; Liu, Cheng-Guo; Xu, Xiao-Ping; Ji, Shun-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2993 - 2999
• a: 11.3159 ± 0.0016 Å
• b: 11.3266 ± 0.0014 Å
• c: 12.5248 ± 0.0016 Å
• α: 94.687 ± 0.004°
• β: 112.587 ± 0.004°
• γ: 117.05 ± 0.004°
• Cell volume: 1254.2 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2845
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No