Information card for entry 4024126

Structure parameters

• Common name: 19a
• Formula: C14 H13 N O S2
• Calculated formula: C14 H13 N O S2
• SMILES: s1c([C@@]2(OC(=S)N[C@H]2c2ccccc2)C)ccc1.s1c([C@]2(OC(=S)N[C@@H]2c2ccccc2)C)ccc1
• 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: 14.3023 ± 0.0004 Å
• b: 5.775 ± 0.0002 Å
• c: 17.5354 ± 0.0005 Å
• α: 90°
• β: 112.69 ± 0.001°
• γ: 90°
• Cell volume: 1336.26 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No