Information card for entry 1529373

Structure parameters

• Formula: C24 H24 F3 N O4 S
• Calculated formula: C24 H24 F3 N O4 S
• SMILES: S(=O)(=O)([C@H]1C(=N[C@]2([C@@H]1[C@@H]([C@H]2C(=O)OC)CC)C(F)(F)F)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)([C@@H]1C(=N[C@@]2([C@H]1[C@H]([C@@H]2C(=O)OC)CC)C(F)(F)F)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: 10.562 ± 0.0012 Å
• b: 11.1083 ± 0.0013 Å
• c: 11.2554 ± 0.0013 Å
• α: 85.47 ± 0.003°
• β: 66.868 ± 0.003°
• γ: 84.789 ± 0.003°
• Cell volume: 1208 ± 0.2 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: 0.0786
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No