Information card for entry 4028304

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=CCCCC2C(=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: 6.1955 ± 0.0003 Å
• b: 11.2882 ± 0.0005 Å
• c: 14.7831 ± 0.0007 Å
• α: 93.486 ± 0.003°
• β: 92.912 ± 0.003°
• γ: 98.573 ± 0.003°
• Cell volume: 1018.55 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1133
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No