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Information card for entry 4036062
Preview
| Coordinates | 4036062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 F3 N O2 |
|---|---|
| Calculated formula | C12 H8 F3 N O2 |
| SMILES | o1c(c(C(=O)c2ccccc2)cc1C(F)(F)F)N |
| Title of publication | Base-Mediated Tunable Synthesis of 2-Trifluoromethylated Furans and Dihydrofuranols: Extraordinary Stable in Sulfuric Acid. |
| Authors of publication | Wang, Junwen; Chen, Shouxiong; Wu, Wei; Wen, Shunli; Weng, Zhiqiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 11.0213 ± 0.0016 Å |
| b | 8.5573 ± 0.0013 Å |
| c | 25.048 ± 0.004 Å |
| α | 90° |
| β | 98.823 ± 0.003° |
| γ | 90° |
| Cell volume | 2334.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1159 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250444 (current) | 2020-04-07 | cif/4 Fixing Z values and formulae |
4036062.cif |
| 227847 | 2019-11-15 | cif/ Adding structures of 4036062 via cif-deposit CGI script. |
4036062.cif |
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Users of the data should acknowledge the original authors of the
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