Information card for entry 2233514

Structure parameters

• Chemical name: 4-(5-Oxo-5<i>H</i>-1,2,4-dithiazol-3-yl)phenyl 4-methylbenzenesulfonate
• Formula: C15 H11 N O4 S3
• Calculated formula: C15 H11 N O4 S3
• SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)C1SSC(=O)N=1
• Title of publication: 4-(5-Oxo-5<i>H</i>-1,2,4-dithiazol-3-yl)phenyl 4-methylbenzenesulfonate
• Authors of publication: Yang, Jian-Zhong; Pi, Wei-Yi; Luo, You-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o450
• a: 30.2449 ± 0.0009 Å
• b: 7.0841 ± 0.0003 Å
• c: 14.6755 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3144.34 ± 0.19 ų
• Cell temperature: 145 K
• Ambient diffraction temperature: 145 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes