Information card for entry 1558558

Structure parameters

• Common name: (±)-(3R*,4S*)-3-(2-Pyridyl)-4-[2-oxo-3-(1,2-dihydropyridin-2-ylidene)- 2,3-dihydrothiophen-5-yl]-4,5-dihydrothiophen-2(3H)-one
• Formula: C18 H14 N2 O2 S2
• Calculated formula: C18 N2 O2 S2
• SMILES: S1C(=O)[C@H]([C@@H](C1)C1=C/C(C(=O)S1)=c1/[nH]cccc1)c1ncccc1.S1C(=O)[C@@H]([C@H](C1)C1=C/C(C(=O)S1)=c1/[nH]cccc1)c1ncccc1
• Title of publication: Pyridine-Substituted Hydroxythiophenes. III. Dimerization of 3-(2-Pyridyl)thiophen-2(5H)-one from the Demethylation Reaction of 2-Methoxy-3-(2-pyridyl)thiophene. X-Ray Structure Determination of (±)-(3R*,4S*)-3-(2-Pyridyl)-4-[2-oxo-3-(1,2-dihydropyridin-2-ylidene)- 2,3-dihydrothiophen-5-yl]-4,5-dihydrothiophen-2(3H)-one
• Authors of publication: Zhang, Yihua; Hornfeldt, Anna-Britta; Gronowitz, Salo; Stalhandske, Claes
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 843 - 849
• a: 10.292 ± 0.002 Å
• b: 10.802 ± 0.002 Å
• c: 15.919 ± 0.003 Å
• α: 108.11 ± 0.01°
• β: 96.77 ± 0.02°
• γ: 97.4 ± 0.02°
• Cell volume: 1644.5 ± 0.6 ų
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No