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Information card for entry 1547103
Preview
| Coordinates | 1547103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 B N3 O2 |
|---|---|
| Calculated formula | C18 H24 B N3 O2 |
| SMILES | [BH2](=C1N(C=CN1C)C)C(C(=O)OC)Cc1cn(c2c1cccc2)C |
| Title of publication | N-Heterocyclic Carbene Boryl Iodides Catalyze Insertion Reactions of N-Heterocyclic Carbene Boranes and Diazoesters. |
| Authors of publication | Allen, Thomas H.; Kawamoto, Takuji; Gardner, Sean; Geib, Steven J.; Curran, Dennis P. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3680 - 3683 |
| a | 7.742 ± 0.0002 Å |
| b | 10.5041 ± 0.0003 Å |
| c | 11.1422 ± 0.0003 Å |
| α | 97.83 ± 0.002° |
| β | 94.56 ± 0.002° |
| γ | 103.792 ± 0.002° |
| Cell volume | 865.86 ± 0.04 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.721 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547103.cif |
| 200622 | 2017-09-12 | cif/ Adding structures of 1547103 via cif-deposit CGI script. |
1547103.cif |
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Users of the data should acknowledge the original authors of the
structural data.