Information card for entry 4028315

Structure parameters

• Formula: C23 H24 F N O2 S
• Calculated formula: C23 H24 F N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC2(CCCC=C2)/C(=C(\c2ccccc2)F)C1
• Title of publication: Transition-Metal-Free Carbofluorination of TBS-Protected Nitrogen-Containing Cyclic Enynols: Synthesis of Fluorinated Azabicycles
• Authors of publication: Ming-Chang P. Yeh; Chia-Jung Liang; Tzu-Lin Huang; Hsiao-Ju Hsu; Yu-Shuo Tsau
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5521 - 5529
• a: 8.3586 ± 0.0003 Å
• b: 10.8687 ± 0.0004 Å
• c: 12.8384 ± 0.0005 Å
• α: 101.952 ± 0.002°
• β: 100.022 ± 0.002°
• γ: 111.15 ± 0.002°
• Cell volume: 1023.87 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No