Information card for entry 7054941

Structure parameters

• Formula: C16 H13 F N2 O2 S2
• Calculated formula: C16 H13 F N2 O2 S2
• SMILES: S(=O)(=O)(/C(=C(/SC)Nc1ccc(cc1)F)C#N)c1ccccc1
• Title of publication: Vinyl sulfone building blocks in covalently reversible reactions with thiols
• Authors of publication: Schneider, Thomas H.; Rieger, Max; Ansorg, Kay; Sobolev, Alexandre N.; Schirmeister, Tanja; Engels, Bernd; Grabowsky, Simon
• Journal of publication: New J. Chem.
• Year of publication: 2015
• a: 8.3288 ± 0.0002 Å
• b: 11.2945 ± 0.0002 Å
• c: 17.1609 ± 0.0004 Å
• α: 90°
• β: 100.643 ± 0.002°
• γ: 90°
• Cell volume: 1586.55 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No