Information card for entry 7054945

Structure parameters

• Formula: C16 H14 N2 O2 S2
• Calculated formula: C16 H14 N2 O2 S2
• SMILES: S(=O)(=O)(/C(=C(/SC)Nc1ccccc1)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: 11.0502 ± 0.0003 Å
• b: 11.554 ± 0.0004 Å
• c: 13.7697 ± 0.0004 Å
• α: 66.109 ± 0.003°
• β: 84.184 ± 0.002°
• γ: 77.048 ± 0.002°
• Cell volume: 1566.4 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No