Information card for entry 4024125

Structure parameters

• Common name: 12a
• Formula: C13 H17 N O2 S
• Calculated formula: C13 H17 N O2 S
• SMILES: S=C(NC(C)C)[C@H](C(=O)OC)c1ccccc1
• Title of publication: C-Aminoimidoylation and C-Thiocarbamoylation of Esters, Sulfones, and Ketones
• Authors of publication: Alan R. Katritzky; Niveen M. Khashab; Danniebelle N. Haase; Megumi Yoshioka; Ion Ghiviriga; Peter J. Steel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6742 - 6748
• a: 8.1386 ± 0.0003 Å
• b: 10.7325 ± 0.0004 Å
• c: 15.5997 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.6 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No