Information card for entry 1529372

Structure parameters

• Formula: C28 H24 F3 N O4 S
• Calculated formula: C28 H24 F3 N O4 S
• SMILES: S(=O)(=O)([C@H]1[C@H]2[C@@](N=C1c1ccccc1)([C@H]([C@@H]2c1ccccc1)C(=O)OC)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)([C@@H]1[C@@H]2[C@](N=C1c1ccccc1)([C@@H]([C@H]2c1ccccc1)C(=O)OC)C(F)(F)F)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: 15.6589 ± 0.0011 Å
• b: 9.9834 ± 0.0007 Å
• c: 16.2519 ± 0.0012 Å
• α: 90°
• β: 92.274 ± 0.002°
• γ: 90°
• Cell volume: 2538.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No