Information card for entry 2209460

Structure parameters

• Chemical name: (E)-2-Acetyl-3-hydroxy-N-phenylbut-2-enethioamide
• Formula: C12 H13 N O2 S
• Calculated formula: C12 H13 N O2 S
• SMILES: S=C(Nc1ccccc1)C(=C(/O)C)/C(=O)C
• Title of publication: (<i>E</i>)-2-Acetyl-3-hydroxy-<i>N</i>-phenylbut-2-enethioamide
• Authors of publication: Hai-Lian Xiao; Fang-Fang Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2854 - o2855
• a: 11.249 ± 0.002 Å
• b: 10.506 ± 0.002 Å
• c: 10.376 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes