Information card for entry 2012767

Structure parameters

• Common name: benzoylacetone S-methylisothiosemicarbazone
• Chemical name: 1-(1-Benzoylpropen2-yl)-3-methylisothiosemicarbazide
• Formula: C12 H15 N3 O S
• Calculated formula: C12 H15 N3 O S
• SMILES: S(C(N)=NN\C(=C/C(=O)c1ccccc1)C)C
• Title of publication: 1-(1-Benzoylpropen-2-yl)-3-methylisothiosemicarbazide
• Authors of publication: Forni, Alessandra; Gradinaru, Julieta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o342 - o344
• a: 8.932 ± 0.001 Å
• b: 5.324 ± 0.001 Å
• c: 26.316 ± 0.002 Å
• α: 90°
• β: 92.8 ± 0.01°
• γ: 90°
• Cell volume: 1249.9 ± 0.3 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes