Information card for entry 1519857

Structure parameters

• Formula: C13 H13 N O5 S
• Calculated formula: C13 H13 N O5 S
• SMILES: C(#N)C(=C\OCC(=O)OCC)/S(=O)(=O)c1ccccc1
• Title of publication: ((E)-2-Benzenesulfonyl-2-cyano-vinyloxy)-acetic acid ethyl ester
• Authors of publication: McDonald, E.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 288
• a: 15.8005 ± 0.0006 Å
• b: 5.1763 ± 0.0001 Å
• c: 16.9786 ± 0.0006 Å
• α: 90°
• β: 99.723 ± 0.002°
• γ: 90°
• Cell volume: 1368.7 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No