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Information card for entry 4035288
Preview
Coordinates | 4035288.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H17 F3 N2 O2 |
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Calculated formula | C20 H17 F3 N2 O2 |
SMILES | FC(F)(F)C1(C(=O)OCC)N(C=C(c2ccccc2)C=N1)c1ccccc1 |
Title of publication | Rh(II)-Catalyzed Ring Expansion of Pyrazoles with Diazocarbonyl Compounds as a Method for the Preparation of 1,2-Dihydropyrimidines. |
Authors of publication | Koronatov, Alexander N.; Rostovskii, Nikolai V.; Khlebnikov, Alexander F.; Novikov, Mikhail S. |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 16 |
Pages of publication | 9210 - 9219 |
a | 8.1579 ± 0.0007 Å |
b | 9.1776 ± 0.0008 Å |
c | 12.6068 ± 0.0007 Å |
α | 89.277 ± 0.006° |
β | 80.133 ± 0.006° |
γ | 68.721 ± 0.008° |
Cell volume | 865.25 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0479 |
Residual factor for significantly intense reflections | 0.0399 |
Weighted residual factors for significantly intense reflections | 0.0949 |
Weighted residual factors for all reflections included in the refinement | 0.1025 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/4035288.html
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Users of the data should acknowledge the original authors of the
structural data.