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Information card for entry 4037520
Preview
Coordinates | 4037520.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H12 N2 O3 |
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Calculated formula | C13 H12 N2 O3 |
SMILES | O=C(n1c(c(cc1)C(=O)OC)c1ccccc1)N |
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 | 9.0834 ± 0.0002 Å |
b | 9.2348 ± 0.0002 Å |
c | 14.267 ± 0.0003 Å |
α | 90° |
β | 100.316 ± 0.001° |
γ | 90° |
Cell volume | 1177.42 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.05 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1038 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
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/4037520.html
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