Information card for entry 7212180

Structure parameters

• Common name: 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate
• Chemical name: 1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl) ethan-1-one thiosemicarbazone di dimethylaminium cation sulfate
• Formula: C13 H27 N5 O7 S2
• Calculated formula: C13 H27 N5 O7 S2
• SMILES: S=C(N/N=C(/c1c(O)cc(oc1=O)C)C)N.[NH2+](C)C.[NH2+](C)C.S(=O)(=O)([O-])[O-]
• Title of publication: The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones
• Authors of publication: Krasowska, M.; Kochel, A.; Filarowski, A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1955
• a: 12.863 ± 0.002 Å
• b: 7.992 ± 0.003 Å
• c: 22.218 ± 0.003 Å
• α: 90°
• β: 118.65 ± 0.02°
• γ: 90°
• Cell volume: 2004.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No