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Information card for entry 4033076
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Coordinates | 4033076.cif |
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Original paper (by DOI) | HTML |
Chemical name | (E)-Ethyl 3-(4,6-dimethyl-3-oxoisoxazolo[3,4-b]pyridin-1(3H)-yl)acrylate |
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Formula | C13 H14 N2 O4 |
Calculated formula | C13 H14 N2 O4 |
Title of publication | The Elusive Paal-Knorr Intermediates in the Trofimov Synthesis of Pyrroles: Experimental and Theoretical Studies. |
Authors of publication | Sączewski, Jarosław; Fedorowicz, Joanna; Gdaniec, Maria; Wiśniewska, Paulina; Sieniawska, Emilia; Drażba, Zuzanna; Rzewnicka, Justyna; Balewski, Łukasz |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 18 |
Pages of publication | 9737 - 9743 |
a | 6.7758 ± 0.0008 Å |
b | 9.5853 ± 0.0011 Å |
c | 11.3689 ± 0.0013 Å |
α | 69.107 ± 0.011° |
β | 76.089 ± 0.01° |
γ | 74.028 ± 0.011° |
Cell volume | 654.83 ± 0.14 Å3 |
Cell temperature | 294 K |
Ambient diffraction temperature | 294 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0763 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.1449 |
Weighted residual factors for all reflections included in the refinement | 0.1678 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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