Information card for entry 2219197

Structure parameters

• Chemical name: 3-Ethylsulfanyl-5-methyl-1-phenyl-7-pyrrolidin-1-yl-1<i>H</i>- pyrimido[4,5-<i>e</i>][1,3,4]thiadiazine
• Formula: C18 H21 N5 S2
• Calculated formula: C18 H21 N5 S2
• SMILES: S(C1=NN(c2nc(nc(c2S1)C)N1CCCC1)c1ccccc1)CC
• Title of publication: 3-Ethylsulfanyl-5-methyl-1-phenyl-7-(pyrrolidin-1-yl)-1<i>H</i>-pyrimido[4,5-<i>e</i>][1,3,4]thiadiazine
• Authors of publication: Nikpour, M.; Bakavoli, M.; Rahimizadeh, M.; Bigdeli, M. R.; Mirzaei, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1491
• a: 8.3601 ± 0.0002 Å
• b: 10.3596 ± 0.0003 Å
• c: 20.5754 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1781.98 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes