Information card for entry 1529371

Structure parameters

• Formula: C28 H24 F3 N O5 S
• Calculated formula: C28 H24 F3 N O5 S
• SMILES: S(=O)(=O)(N(/C(=C/C(=O)OC)C(F)(F)F)C(C#CCOc1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Base-Catalyzed Selective Synthesis of 2-Azabicyclo[3.2.0]hept-2-enes and Sulfonyl Vinyl-Substituted Pyrroles from 3-Aza-1,5-enynes.
• Authors of publication: Xin, Xiaoyi; Wang, Haolong; Li, Xincheng; Wang, Dongping; Wan, Boshun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3944 - 3947
• a: 12.978 ± 0.004 Å
• b: 13.576 ± 0.004 Å
• c: 16.636 ± 0.005 Å
• α: 84.126 ± 0.006°
• β: 79.909 ± 0.007°
• γ: 65.828 ± 0.007°
• Cell volume: 2631.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No