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Information card for entry 4035440
Preview
Coordinates | 4035440.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | methyl 2-diazo-3-(2-azido-3-methylphenyl)-3-oxopropanoate |
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Formula | C11 H9 N5 O3 |
Calculated formula | C11 H9 N5 O3 |
SMILES | O=C(OC)C(=N#N)C(=O)c1c(N=N#N)c(ccc1)C |
Title of publication | Dual Catalytic Synthesis of Antiviral Compounds Based on Metallocarbene-Azide Cascade Chemistry. |
Authors of publication | Atienza, Bren Jordan P.; Jensen, Lionel D.; Noton, Sarah L.; Ansalem, Anil Kumar Victoria; Hobman, Tom; Fearns, Rachel; Marchant, David J.; West, F. G. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 13 |
Pages of publication | 6829 - 6842 |
a | 7.3874 ± 0.0003 Å |
b | 8.0591 ± 0.0004 Å |
c | 10.8556 ± 0.0005 Å |
α | 96.711 ± 0.002° |
β | 104.962 ± 0.002° |
γ | 105.019 ± 0.002° |
Cell volume | 591.25 ± 0.05 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0369 |
Residual factor for significantly intense reflections | 0.0328 |
Weighted residual factors for significantly intense reflections | 0.089 |
Weighted residual factors for all reflections included in the refinement | 0.0919 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4035440.html
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