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Information card for entry 4033078
Preview
Coordinates | 4033078.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (E)-4,6-Dimethyl-1-(3-oxobut-1-enyl)isoxazolo[3,4-b]pyridin-3(1H)-one |
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Formula | C12 H12 N2 O3 |
Calculated formula | C12 H12 N2 O3 |
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 | 4.98625 ± 0.00015 Å |
b | 15.4076 ± 0.0005 Å |
c | 14.7032 ± 0.0005 Å |
α | 90° |
β | 97.361 ± 0.003° |
γ | 90° |
Cell volume | 1120.28 ± 0.06 Å3 |
Cell temperature | 130.15 K |
Ambient diffraction temperature | 130.15 K |
Number of distinct elements | 4 |
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 | 0.0416 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.1005 |
Weighted residual factors for all reflections included in the refinement | 0.1042 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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