Information card for entry 7218823

Structure parameters

• Formula: C23 H22 F N O3 S
• Calculated formula: C23 H22 F N O3 S
• SMILES: S(=O)(=O)(n1c2[C@H]([C@@H]3C=C[C@H](c2c2ccc(F)cc12)C3)COC)c1ccc(cc1)C.S(=O)(=O)(n1c2[C@@H]([C@H]3C=C[C@@H](c2c2ccc(F)cc12)C3)COC)c1ccc(cc1)C
• Title of publication: One Pot Hydroamination/[4+3] Cycloaddition: Synthesis towards the Cyclohepta[b]indole Core of Silicine and Ervatamine
• Authors of publication: XUE, Jijun; Zhang, Jie; Shao, Jidong; Wang, Yongxiang; Li, Ying
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 23.1688 ± 0.0016 Å
• b: 8.5376 ± 0.0004 Å
• c: 20.5949 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4073.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2196
• 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