Information card for entry 4025790

Structure parameters

• Formula: C9 H7 Cl F N O3 S
• Calculated formula: C9 H7 Cl F N O3 S
• SMILES: C1(CC(=O)N1S(=O)(=O)Cl)(c1ccccc1)F
• Title of publication: Reaction of Chlorosulfonyl Isocyanate with Fluorosubstituted Alkenes: Evidence of a Concerted Pathway
• Authors of publication: Dale F. Shellhamer; Kevyn J. Davenport; Danielle M. Hassler; Kelli R. Hickle; Jacob J. Thorpe; David J. Vandenbroek; Victor L. Heasley; Jerry A. Boatz; Arnold L. Reingold; Curtis E. Moore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7913 - 7916
• a: 13.4185 ± 0.0005 Å
• b: 5.6716 ± 0.0003 Å
• c: 13.7167 ± 0.0006 Å
• α: 90°
• β: 98.008 ± 0.003°
• γ: 90°
• Cell volume: 1033.72 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0319
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No