Information card for entry 2015950

Structure parameters

• Chemical name: 2-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
• Formula: C20 H19 N O5 S2
• Calculated formula: C20 H19 N O5 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1OS(=O)(=O)c1ccc(cc1)C
• Title of publication: 2-{[(4-Methylphenyl)sulfonyl]amino}phenyl 4-methylbenzenesulfonate
• Authors of publication: Morgans, G. L.; Scalzullo, S. M.; Fernandes, M. A.; Michael, J. P.; van Otterlo, W. A. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o309 - o311
• a: 9.7596 ± 0.0002 Å
• b: 10.1025 ± 0.0002 Å
• c: 10.7227 ± 0.0002 Å
• α: 80.173 ± 0.001°
• β: 76.633 ± 0.001°
• γ: 71.442 ± 0.001°
• Cell volume: 969.68 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes