Information card for entry 2231470

Structure parameters

• Chemical name: 3-(1,3-Dithiolan-2-ylidene)-1-(4-methoxyphenyl)pyridine- 2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C15 H13 N O3 S2
• Calculated formula: C15 H13 N O3 S2
• SMILES: S1C(=C\2C(=O)N(c3ccc(OC)cc3)C=CC2=O)\SCC1
• Title of publication: 3-(1,3-Dithiolan-2-ylidene)-1-(4-methoxyphenyl)pyridine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Ma, Yan-Chun; Song, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2433
• a: 5.322 ± 0.002 Å
• b: 27.521 ± 0.011 Å
• c: 10.065 ± 0.004 Å
• α: 90°
• β: 100.831 ± 0.005°
• γ: 90°
• Cell volume: 1447.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes