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Information card for entry 4029597
Preview
| Coordinates | 4029597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Diethyl 2-fluoro-2-(2-nitrophenyl)-malonate |
|---|---|
| Formula | C13 H14 F N O6 |
| Calculated formula | C13 H14 F N O6 |
| SMILES | FC(c1c(N(=O)=O)cccc1)(C(=O)OCC)C(=O)OCC |
| Title of publication | Syntheses of fluorooxindole and 2-fluoro-2-arylacetic acid derivatives from diethyl 2-fluoromalonate ester. |
| Authors of publication | Harsanyi, Antal; Sandford, Graham; Yufit, Dmitri S.; Howard, Judith Ak |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 10 |
| Pages of publication | 1213 - 1219 |
| a | 7.6353 ± 0.0011 Å |
| b | 8.0212 ± 0.0017 Å |
| c | 12.559 ± 0.003 Å |
| α | 88.846 ± 0.019° |
| β | 76.201 ± 0.017° |
| γ | 66.218 ± 0.017° |
| Cell volume | 681 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1339 |
| Residual factor for significantly intense reflections | 0.0733 |
| Weighted residual factors for significantly intense reflections | 0.1489 |
| Weighted residual factors for all reflections included in the refinement | 0.1932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | Mo |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178474 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029597.cif |
| 121379 | 2014-08-05 | cif/ Updating files of 4029597, 4029598, 4029599 Original log message: Adding full bibliography for 4029597--4029599.cif. |
4029597.cif |
| 115925 | 2014-06-05 | cif/ Adding structures of 4029597, 4029598, 4029599 via cif-deposit CGI script. |
4029597.cif |
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Users of the data should acknowledge the original authors of the
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