Information card for entry 2208015

Structure parameters

• Chemical name: N-[1-Hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-2-oxo- 2H-chromene-3-carboxamide
• Formula: C15 H17 N O5 S2
• Calculated formula: C15 H17 N O5 S2
• SMILES: S(=O)(C[C@@H](NC(=O)c1cc2c(oc1=O)cccc2)CO)CSC
• Title of publication: <i>N</i>-[1-Hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-2-oxo-2<i>H</i>-chromene-3-carboxamide
• Authors of publication: Xiao-Feng Cheng; Li-Qiang Cao; Wen-Bin Chen; Hai-Bin Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o721 - o723
• a: 10.3234 ± 0.0017 Å
• b: 5.2159 ± 0.0009 Å
• c: 15.448 ± 0.003 Å
• α: 90°
• β: 98.341 ± 0.002°
• γ: 90°
• Cell volume: 823 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes