Information card for entry 2009873

Structure parameters

• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: N1(C(=NC(=O)C1Cc1ccccc1)SC)C(=O)C
• Title of publication: 1-Acetyl-5-benzyl-2-methylthio-5<i>H</i>-imidazol-4-one
• Authors of publication: Mackay, M. F.; Trantino, G. J.; Duggan, B. M.; Wilshire, J. F. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1159 - 1161
• a: 8.811 ± 0.001 Å
• b: 17.768 ± 0.002 Å
• c: 9.426 ± 0.001 Å
• α: 90°
• β: 115.2 ± 0.01°
• γ: 90°
• Cell volume: 1335.2 ± 0.3 ų
• Cell temperature: 292 ± 1 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.88
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No