Information card for entry 1554512

Structure parameters

• Formula: C12 H17 N S
• Calculated formula: C12 H17 N S
• SMILES: C(=S)(c1ccc(cc1)C(C)C)N(C)C
• Title of publication: Selective synthesis of aryl thioamides and aryl-α-ketoamides from α-oxocarboxylic acids and tetraalkylthiuram disulfides: an unexpected chemoselectivity from aryl sulfonyl chlorides
• Authors of publication: Lai, Miao; Wu, Zhiyong; Wang, Yizhi; Zheng, Ying; Zhao, Mingqin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 506
• a: 6.3585 ± 0.0005 Å
• b: 10.945 ± 0.0011 Å
• c: 17.5672 ± 0.0013 Å
• α: 90°
• β: 92.051 ± 0.007°
• γ: 90°
• Cell volume: 1221.78 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No