Information card for entry 4028306

Structure parameters

• Formula: C24 H26 F N O2 S
• Calculated formula: C24 H26 F N O2 S
• SMILES: c1(ccc(C)cc1)S(=O)(=O)N1CC(=C(c2cc(C)ccc2)\F)/C2CCCC=C2C1
• 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: 12.43 ± 0.019 Å
• b: 6.141 ± 0.01 Å
• c: 27.64 ± 0.05 Å
• α: 90°
• β: 92.46 ± 0.03°
• γ: 90°
• Cell volume: 2108 ± 6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3446
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.3581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No