Information card for entry 2211714

Structure parameters

• Chemical name: 2-Ethyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one
• Formula: C7 H7 N3 O S
• Calculated formula: C7 H7 N3 O S
• SMILES: c12nccc(=O)n1nc(CC)s2
• Title of publication: 2-Ethyl-5<i>H</i>-1,3,4-thiadiazolo[3,2-<i>a</i>]pyrimidin-5-one
• Authors of publication: da Silva, Luiz Everson; Joussef, Antonio Carlos; Foro, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o412 - o413
• a: 32.347 ± 0.005 Å
• b: 32.347 ± 0.005 Å
• c: 4.0784 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3695.6 ± 1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes