Information card for entry 1540695

Structure parameters

• Chemical name: N-(4-fluoro-3-oxoisochroman-4-yl)-N-(phenylsulfonyl)benzenesulfonamide
• Formula: C21 H16 F N O6 S2
• Calculated formula: C21 H16 F N O6 S2
• SMILES: C1c2ccccc2C(C(=O)O1)(N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)F
• Title of publication: Aminofluorination: transition-metal-free N‒F bond insertion into diazocarbonyl compounds
• Authors of publication: Chen, Gui; Song, Jinshuai; Yu, Yinghua; Luo, Xuesong; Li, Chunsen; Huang, Xueliang
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1786
• a: 11.045 ± 0.002 Å
• b: 12.916 ± 0.003 Å
• c: 14.84 ± 0.003 Å
• α: 90°
• β: 111.48 ± 0.03°
• γ: 90°
• Cell volume: 1970 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No