Information card for entry 4038047

Structure parameters

• Formula: C9 H12 F N O2 S
• Calculated formula: C9 H12 F N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCF
• Title of publication: Determining the Ionization Constants of Organic Acids Using Fluorine Gauche Effects.
• Authors of publication: Emenike, Bright U.; Dhami, Simran S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4896 - 4900
• a: 5.8237 ± 0.0003 Å
• b: 8.8525 ± 0.0004 Å
• c: 19.1618 ± 0.001 Å
• α: 90°
• β: 92.943 ± 0.003°
• γ: 90°
• Cell volume: 986.57 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No