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Information card for entry 7159813
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Coordinates | 7159813.cif |
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Original paper (by DOI) | HTML |
Chemical name | Ethyl 2-(1H-benzo[d][1,2,3]triazol-1-yl)-3-phenyl-2H-azirine-2-carboxylate |
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Formula | C17 H14 N4 O2 |
Calculated formula | C17 H14 N4 O2 |
Title of publication | Synthesis of 2,2-difunctionalized 2<i>H</i>-azirines <i>via</i> I<sub>2</sub>-mediated annulation of enamines. |
Authors of publication | Lu, Qing; He, Yanmin; Chang, Junbiao; Yu, Wenquan |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2024 |
Journal volume | 22 |
Journal issue | 11 |
Pages of publication | 2292 - 2299 |
a | 9.5735 ± 0.0006 Å |
b | 9.5741 ± 0.0007 Å |
c | 10.0303 ± 0.0008 Å |
α | 113.649 ± 0.008° |
β | 108.152 ± 0.006° |
γ | 94.284 ± 0.006° |
Cell volume | 778.9 ± 0.12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0739 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for significantly intense reflections | 0.1285 |
Weighted residual factors for all reflections included in the refinement | 0.1504 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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