Information card for entry 4028311

Structure parameters

• Formula: C23 H23 Br F N O2 S
• Calculated formula: C23 H23 Br F N O2 S
• SMILES: Brc1ccc(/C(=C/2C3C(=CCCC3)CN(C2)S(=O)(=O)c2ccc(C)cc2)F)cc1
• 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: 13.853 ± 0.003 Å
• b: 6.0937 ± 0.0012 Å
• c: 25.16 ± 0.004 Å
• α: 90°
• β: 96.296 ± 0.006°
• γ: 90°
• Cell volume: 2111.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0902
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No