Information card for entry 7154999

Structure parameters

• Formula: C16 H15 N O3 S2
• Calculated formula: C16 H15 N O3 S2
• SMILES: s1cccc1c1oc(cc1NS(=O)(=O)c1ccc(cc1)C)C
• Title of publication: Facile synthesis of substituted 3-aminofurans through a tandem reaction of N-sulfonyl-1,2,3-triazoles with propargyl alcohols.
• Authors of publication: Cheng, Xing; Yu, Yinghua; Mao, Zhifeng; Chen, Jianxin; Huang, Xueliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 3878 - 3882
• a: 8.6713 ± 0.0017 Å
• b: 9.4094 ± 0.0019 Å
• c: 11.261 ± 0.002 Å
• α: 104.56 ± 0.03°
• β: 93.63 ± 0.03°
• γ: 110.49 ± 0.03°
• Cell volume: 821.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No