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Information card for entry 4031308
Preview
| Coordinates | 4031308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 B F4 N3 O |
|---|---|
| Calculated formula | C19 H24 B F4 N3 O |
| SMILES | [C@]12([C@@H]3[C@H]([C@@H](CC1)C2(C)C)n1c(CO3)n[n+](c1)c1ccccc1)C.[B](F)(F)(F)[F-] |
| Title of publication | Enantioselective Synthesis of Chromanones Bearing Quaternary Substituted Stereocenters Catalyzed by (1R)-Camphor-Derived N-Heterocyclic Carbenes. |
| Authors of publication | Rafiński, Zbigniew; Kozakiewicz, Anna |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 15 |
| Pages of publication | 7468 - 7476 |
| a | 6.874 ± 0.001 Å |
| b | 7.057 ± 0.001 Å |
| c | 21.567 ± 0.004 Å |
| α | 95.44 ± 0.03° |
| β | 96.09 ± 0.03° |
| γ | 110.21 ± 0.03° |
| Cell volume | 966.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1616 |
| Residual factor for significantly intense reflections | 0.0942 |
| Weighted residual factors for significantly intense reflections | 0.2468 |
| Weighted residual factors for all reflections included in the refinement | 0.304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4031308.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4031308.cif |
| 154694 | 2015-09-06 | cif/ Updating files of 4031308 Original log message: Adding full bibliography for 4031308.cif. |
4031308.cif |
| 152385 | 2015-07-22 | cif/ Adding structures of 4031308 via cif-deposit CGI script. |
4031308.cif |
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Users of the data should acknowledge the original authors of the
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