Information card for entry 7155001

Structure parameters

• Formula: C30 H25 N O3 S
• Calculated formula: C30 H25 N O3 S
• SMILES: S(=O)(=O)(N1[C@H](C(=O)c2ccccc2)C(=C[C@H]1c1ccccc1)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H](C(=O)c2ccccc2)C(=C[C@@H]1c1ccccc1)c1ccccc1)c1ccc(C)cc1
• 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: 13.9018 ± 0.0004 Å
• b: 17.531 ± 0.0004 Å
• c: 9.7328 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2372 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No