Information card for entry 4032307

Structure parameters

• Formula: C33 H31 F N2 O2 S
• Calculated formula: C33 H31 F N2 O2 S
• SMILES: S(=O)(=O)(N1[C@H](C[C@@H]2[C@@H]3N([C@@H](c4ccccc4)CC3)c3c([C@H]12)cc(F)cc3)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](C[C@H]2[C@H]3N([C@H](c4ccccc4)CC3)c3c([C@@H]12)cc(F)cc3)c1ccccc1)c1ccc(cc1)C
• Title of publication: Povarov Reaction of Cycloiminium Formed in Situ via Hydroamination Cycloisomerization of Homopropargylic Amines with Electron-Rich Olefins.
• Authors of publication: Liu, Qiangqiang; Wang, Chan; Li, Qiang; Hou, Yajie; Wu, Ye; Liu, Lingyan; Chang, Weixing; Li, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 950 - 958
• a: 23.4927 ± 0.0017 Å
• b: 23.4927 ± 0.0017 Å
• c: 9.703 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5355.2 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No