Information card for entry 7054942

Structure parameters

• Formula: C16 H13 N3 O4 S2
• Calculated formula: C16 H13 N3 O4.088 S2
• 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: 11.226 ± 0.002 Å
• b: 10.807 ± 0.002 Å
• c: 14.909 ± 0.003 Å
• α: 90°
• β: 110.24 ± 0.03°
• γ: 90°
• Cell volume: 1697.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No