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Information card for entry 8105881
Preview
| Coordinates | 8105881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 F2 O5 |
|---|---|
| Calculated formula | C14 H12 F2 O5 |
| SMILES | c1(ccc2c(c1)oc(=O)c(c2)C(C(=O)OCC)(F)F)OC |
| Title of publication | Crystal structure of ethyl 2,2-difluoro-2-(7-methoxy-2-oxo-2H-chromen-3-yl)acetate, C14H12F2O5 |
| Authors of publication | He, Linfeng; Wang, An-Jun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 5 |
| Pages of publication | 883 - 884 |
| a | 6.8723 ± 0.0002 Å |
| b | 27.0231 ± 0.0007 Å |
| c | 7.3669 ± 0.0002 Å |
| α | 90° |
| β | 109.235 ± 0.003° |
| γ | 90° |
| Cell volume | 1291.74 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1307 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278212 (current) | 2022-09-27 | cif/ Adding structures of 8105881 via cif-deposit CGI script. |
8105881.cif |
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Users of the data should acknowledge the original authors of the
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