Information card for entry 2202146

Structure parameters

• Formula: C12 H15 N O3 S2
• Calculated formula: C12 H15 N O3 S2
• SMILES: S(C)C(SC)C(=O)C(=O)Nc1ccc(OC)cc1
• Title of publication: 3,3-Bis(methylthio)-2-oxo-<i>N</i>-phenylpropanamide
• Authors of publication: Deschamps, Jeffrey R.; Suwandi, Lita S.; Konaklieva, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o308 - o309
• a: 29.7331 ± 0.0005 Å
• b: 5.3499 ± 0.0001 Å
• c: 17.4428 ± 0.0003 Å
• α: 90°
• β: 99.099 ± 0.001°
• γ: 90°
• Cell volume: 2739.7 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes