Information card for entry 2224287

Structure parameters

• Chemical name: 4-(Pyrimidin-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
• Formula: C12 H15 N3 O S
• Calculated formula: C12 H15 N3 O S
• SMILES: S1C2(N(C(=O)C1)c1ncccn1)CCCCC2
• Title of publication: 4-(Pyrimidin-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
• Authors of publication: Neuenfeldt, Patrícia D.; Drawanz, Bruna B.; Cunico, Wilson; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3190 - o3191
• a: 6.2466 ± 0.0002 Å
• b: 8.6748 ± 0.0002 Å
• c: 22.0439 ± 0.0006 Å
• α: 90°
• β: 95.698 ± 0.001°
• γ: 90°
• Cell volume: 1188.61 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes