Information card for entry 1516764

Structure parameters

• Formula: C13 H17 N O S
• Calculated formula: C13 H17 N O S
• SMILES: S=C(N1CCOCC1)Cc1ccc(cc1)C
• Title of publication: Decarboxylative Thioamidation of Arylacetic and Cinnamic Acids: A New Approach to Thioamides.
• Authors of publication: Guntreddi, Tirumaleswararao; Vanjari, Rajeshwer; Singh, Krishna Nand
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3624
• a: 6.208 ± 0.002 Å
• b: 7.7318 ± 0.0013 Å
• c: 14 ± 0.003 Å
• α: 100.602 ± 0.015°
• β: 91.28 ± 0.02°
• γ: 104.16 ± 0.02°
• Cell volume: 638.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No