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Information card for entry 7154974
Preview
| Coordinates | 7154974.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 B N O3 |
|---|---|
| Calculated formula | C14 H14 B N O3 |
| SMILES | OB(O)c1c(/C=N/OCc2ccccc2)cccc1 |
| Title of publication | Comparison of boron-assisted oxime and hydrazone formations leads to the discovery of a fluorogenic variant. |
| Authors of publication | Stress, Cedric J.; Schmidt, Pascal J.; Gillingham, Dennis G. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 5529 - 5533 |
| a | 18.5248 ± 0.0015 Å |
| b | 15.2275 ± 0.0012 Å |
| c | 18.9615 ± 0.0016 Å |
| α | 90° |
| β | 94.102 ± 0.004° |
| γ | 90° |
| Cell volume | 5335.1 ± 0.8 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for all reflections | 0.0884 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8971 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154974.cif |
| 183769 | 2016-06-18 | cif/ Updating files of 7154974 Original log message: Adding full bibliography for 7154974.cif. |
7154974.cif |
| 176461 | 2016-02-16 | cif/ Adding structures of 7154974 via cif-deposit CGI script. |
7154974.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.