Information card for entry 7152720

Structure parameters

• Formula: C14 H17 N3 O S
• Calculated formula: C14 H17 N3 O S
• SMILES: S(C(c1n(ccn1)C)c1ccccc1)C(=O)N(C)C
• Title of publication: Oxygen-sulfur rearrangement in the reaction of thiocarbamate imidazolium ylide with arylaldehyde.
• Authors of publication: Zhao, Yingwei; Lei, Min; Yang, Lei; Han, Feng; Li, Zhen; Xia, Chungu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 45
• Pages of publication: 8956 - 8959
• a: 8.3769 ± 0.0009 Å
• b: 12.9848 ± 0.0013 Å
• c: 13.7325 ± 0.0014 Å
• α: 90°
• β: 90.834 ± 0.001°
• γ: 90°
• Cell volume: 1493.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No