Information card for entry 2208990

Structure parameters

• Chemical name: (ethoxycarbonyl)[3-(ethoxycarbonyl)-1,3-thiazolo[3,2-a]pyridin-4-ium-2- yl](2-thioxo-1,2-dihydropyridin-1-yl)methanide
• Formula: C19 H18 N2 O4 S2
• Calculated formula: C19 H18 N2 O4 S2
• SMILES: n12=C(C(Sc1cccc2)=C(C(=O)OCC)n1c(=S)cccc1)C(=O)OCC
• Title of publication: Unexpected formation of a thiazolo[3,2-<i>a</i>]pyridinium methide: a novel subclass of mesoionic compounds
• Authors of publication: Victor B. Rybakov; Alexander A. Bush; Sergei I. Troyanov; Eugene V. Babaev; Erhard Kemnitz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1673 - o1675
• a: 6.86 ± 0.0014 Å
• b: 9.071 ± 0.0018 Å
• c: 14.634 ± 0.003 Å
• α: 82.66 ± 0.03°
• β: 80.06 ± 0.03°
• γ: 84.11 ± 0.03°
• Cell volume: 886.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes