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Information card for entry 4031281
Preview
| Coordinates | 4031281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 Br F N O2 |
|---|---|
| Calculated formula | C23 H17 Br F N O2 |
| SMILES | Brc1cc(ccc1)C[C@]1(C(=O)N=C(c2cc(ccc2)F)O1)Cc1ccccc1 |
| Title of publication | Enantioselective Synthesis of Dialkylated α-Hydroxy Carboxylic Acids through Asymmetric Phase-Transfer Catalysis. |
| Authors of publication | Duan, Shaobo; Li, Sanliang; Ye, Xinyi; Du, Nuan-Nuan; Tan, Choon-Hong; Jiang, Zhiyong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 15 |
| Pages of publication | 7770 - 7778 |
| a | 6.27393 ± 0.00018 Å |
| b | 16.0274 ± 0.0005 Å |
| c | 20.185 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2029.7 ± 0.1 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031281.cif |
| 154688 | 2015-09-06 | cif/ Updating files of 4031281, 4031282 Original log message: Adding full bibliography for 4031281--4031282.cif. |
4031281.cif |
| 152100 | 2015-07-16 | cif/ Adding structures of 4031281 via cif-deposit CGI script. |
4031281.cif |
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Users of the data should acknowledge the original authors of the
structural data.