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Information card for entry 2208990
Preview
Coordinates | 2208990.cif |
---|---|
Structure factors | 2208990.hkl |
Original IUCr paper | HTML |
Chemical name | (ethoxycarbonyl)[3-(ethoxycarbonyl)-1,3-thiazolo[3,2-a]pyridin-4-ium-2- yl](2-thioxo-1,2-dihydropyridin-1-yl)methanide |
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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 Å3 |
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 |
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