Information card for entry 2229888

Structure parameters

• Chemical name: 3-(Pyridin-4-ylthio)pentane-2,4-dione
• Formula: C10 H11 N O2 S
• Calculated formula: C10 H11 N O2 S
• SMILES: S(C(=C(\O)C)\C(=O)C)c1ccncc1
• Title of publication: 3-(Pyridin-4-ylthio)pentane-2,4-dione
• Authors of publication: Zhang, Qing-Fu; Pang, Jian-Dong; Sun, De-Zhi; Liu, Cai-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1023
• a: 8.3273 ± 0.0007 Å
• b: 9.5614 ± 0.0008 Å
• c: 13.0681 ± 0.0011 Å
• α: 90°
• β: 92.698 ± 0.001°
• γ: 90°
• Cell volume: 1039.34 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes