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Information card for entry 7121515
Preview
| Coordinates | 7121515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H21 F2 N O4 |
|---|---|
| Calculated formula | C17 H21 F2 N O4 |
| Title of publication | Minimising conformational bias in fluoroprolines through vicinal difluorination. |
| Authors of publication | Hofman, Gert-Jan; Ottoy, Emile; Light, Mark E.; Kieffer, Bruno; Kuprov, Ilya; Martins, Jose C.; Sinnaeve, Davy; Linclau, Bruno |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 40 |
| Pages of publication | 5118 - 5121 |
| a | 9.3962 ± 0.0003 Å |
| b | 10.839 ± 0.0003 Å |
| c | 33.4374 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3405.45 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0913 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121515.cif |
| 228359 | 2019-11-17 | cif/ Updating files of 7121515 Original log message: Adding full bibliography for 7121515.cif. |
7121515.cif |
| 207351 | 2018-04-16 | cif/ Adding structures of 7121515 via cif-deposit CGI script. |
7121515.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.