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Information card for entry 1542997
Preview
Coordinates | 1542997.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H17 F3 N2 O3 |
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Calculated formula | C21 H17 F3 N2 O3 |
SMILES | c1c(c2ccccc2n1c1c2CC3(CCC3)Oc2nc(c1)C(F)(F)F)C(=O)OC |
Title of publication | Inverse Electron-Demand [4 + 2]-Cycloadditions of Ynamides: Access to Novel Pyridine Scaffolds. |
Authors of publication | Duret, Guillaume; Quinlan, Robert; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 7 |
Pages of publication | 1610 - 1613 |
a | 11.2431 ± 0.0009 Å |
b | 11.648 ± 0.0009 Å |
c | 28.604 ± 0.003 Å |
α | 90° |
β | 92.21 ± 0.007° |
γ | 90° |
Cell volume | 3743.2 ± 0.6 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 5 |
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 | 0.1238 |
Residual factor for significantly intense reflections | 0.0493 |
Weighted residual factors for all reflections | 0.1608 |
Weighted residual factors for significantly intense reflections | 0.1023 |
Weighted residual factors for all reflections included in the refinement | 0.1608 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0021 |
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/1542997.html
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