Information card for entry 2214896

Structure parameters

• Common name: pyrimidine derivative
• Chemical name: 5-[(4,6-Dimethylpyrimidin-2-ylsulfanyl)methyl]-3-(morpholinomethyl)-1,3,4- oxadiazole-2(3H)-thione
• Formula: C14 H19 N5 O2 S2
• Calculated formula: C14 H19 N5 O2 S2
• SMILES: S=C1OC(=NN1CN1CCOCC1)CSc1nc(cc(n1)C)C
• Title of publication: 5-[(4,6-Dimethylpyrimidin-2-ylsulfanyl)methyl]-3-(morpholinomethyl)-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; B. Lingappa; Balakrishna Kalluraya
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3425 - o3425
• a: 7.125 ± 0.0003 Å
• b: 10.6735 ± 0.0003 Å
• c: 12.374 ± 0.0005 Å
• α: 93.607 ± 0.002°
• β: 90.561 ± 0.002°
• γ: 107.474 ± 0.002°
• Cell volume: 895.42 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes