Information card for entry 7054940

Structure parameters

• Formula: C17 H16 N2 O2 S2
• Calculated formula: C17 H16 N2 O2 S2
• SMILES: S(=O)(=O)(/C(=C(/SC)NCc1ccccc1)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
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5841 - 5853
• a: 29.3586 ± 0.0016 Å
• b: 5.6119 ± 0.0002 Å
• c: 24.116 ± 0.0015 Å
• α: 90°
• β: 122.985 ± 0.008°
• γ: 90°
• Cell volume: 3332.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No