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Information card for entry 4037516
Preview
Coordinates | 4037516.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H16 N3 O2.5 |
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Calculated formula | C19 H16 N3 O2.5 |
SMILES | O=C1NC(CC(=C(N1)c1ccccc1)C(=O)c1ccccc1)C#N.O |
Title of publication | Nucleophile-Mediated Ring Expansion of 5-Acyl-substituted 4-Mesyloxymethyl-1,2,3,4-tetrahydropyrimidin-2-ones in the Synthesis of 7-Membered Analogues of Biginelli Compounds and Related Heterocycles. |
Authors of publication | Fesenko, Anastasia A.; Grigoriev, Mikhail S.; Shutalev, Anatoly D. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 15 |
Pages of publication | 8085 - 8110 |
a | 14.6934 ± 0.0009 Å |
b | 12.412 ± 0.0009 Å |
c | 35.719 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6514.2 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0708 |
Residual factor for significantly intense reflections | 0.0411 |
Weighted residual factors for significantly intense reflections | 0.084 |
Weighted residual factors for all reflections included in the refinement | 0.0975 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037516.html
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