Information card for entry 2203118

Structure parameters

• Chemical name: Ethyl 3-{[(2-chlorophenyl)sulfonyl]imino}-2-{[(3,5- dimethoxyphenyl)amino]carbonyl}-3-(methylsulfanyl)propanoate
• Formula: C21 H23 Cl N2 O7 S2
• Calculated formula: C21 H23 Cl N2 O7 S2
• SMILES: CCOC(=O)C(/C(=N\S(=O)(=O)c1ccccc1Cl)SC)C(=O)Nc1cc(OC)cc(c1)OC
• Title of publication: Ethyl 3-{[(2-chlorophenyl)sulfonyl]imino}-2-{[(3,5-dimethoxyphenyl)amino]carbonyl}-3-(methylsulfanyl)propanoate
• Authors of publication: Colin H. L. Kennard; Helen G. McFadden; Karl A. Byriel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o102 - o103
• a: 8.546 ± 0.004 Å
• b: 24.166 ± 0.003 Å
• c: 12.057 ± 0.008 Å
• α: 90°
• β: 104.67 ± 0.02°
• γ: 90°
• Cell volume: 2409 ± 2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.218
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes