Information card for entry 7054191

Structure parameters

• Formula: C9 H10 N S
• Calculated formula: C9 H11 N S
• SMILES: S=C(N(C)C)c1ccccc1
• Title of publication: Unprecedented amidation of ‘transient’ aryl thioaldehydes by N,N-dimethylformamide under basic conditions
• Authors of publication: Basu, Basudeb; Kundu, Samir
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3367
• a: 5.9271 ± 0.0015 Å
• b: 12.79 ± 0.003 Å
• c: 12.361 ± 0.003 Å
• α: 90°
• β: 100.163 ± 0.013°
• γ: 90°
• Cell volume: 922.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No