Information card for entry 2216886

Structure parameters

• Chemical name: Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-3-yl]- 2,6-dimethylnicotinate
• Formula: C17 H15 N5 O3 S
• Calculated formula: C17 H15 N5 O3 S
• SMILES: n1c(c(cc(c1C)c1nnc2n1nc(s2)c1occc1)C(=O)OCC)C
• Title of publication: Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazol-3-yl]-2,6-dimethylnicotinate
• Authors of publication: Lu, Dongliang; Zhang, Min; Song, Liping; Tan, Qiwen; Shao, Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o80 - o81
• a: 8.094 ± 0.004 Å
• b: 10.535 ± 0.005 Å
• c: 10.996 ± 0.005 Å
• α: 66.699 ± 0.005°
• β: 73.683 ± 0.005°
• γ: 80.998 ± 0.005°
• Cell volume: 825.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0426
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes