Information card for entry 1505593

Structure parameters

• Formula: C11 H15 N O2 S
• Calculated formula: C11 H15 N O2 S
• SMILES: s1c(c(c(c1C(=O)C)C)C(C)=O)NCC
• Title of publication: Efficient one-pot synthesis of polyfunctionalized thiophenes via an amine-mediated ring opening of EWG-activated 2-methylene-1,3-dithioles.
• Authors of publication: Liang, Fushun; Li, Dazhi; Zhang, Lei; Gao, Jingjie; Liu, Qun
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4845 - 4848
• a: 5.4217 ± 0.0009 Å
• b: 19.233 ± 0.003 Å
• c: 10.91 ± 0.0019 Å
• α: 90°
• β: 96.859 ± 0.003°
• γ: 90°
• Cell volume: 1129.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1007
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2536
• Weighted residual factors for all reflections included in the refinement: 0.2741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No