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Information card for entry 1544196
Preview
| Coordinates | 1544196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N O2 |
|---|---|
| Calculated formula | C18 H17 N O2 |
| SMILES | O=C1N[C@H]2[C@@H](c3c1cc(OC)cc3)[C@@]2(c1ccccc1)C.O=C1N[C@@H]2[C@H](c3c1cc(OC)cc3)[C@]2(c1ccccc1)C |
| Title of publication | Heptamethylindenyl (Ind*) enables diastereoselective benzamidation of cyclopropenes via Rh(iii)-catalyzed C-H activation. |
| Authors of publication | Semakul, Natthawat; Jackson, Kelvin E.; Paton, Robert S.; Rovis, Tomislav |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1015 - 1020 |
| a | 8.5035 ± 0.0002 Å |
| b | 7.1303 ± 0.0002 Å |
| c | 23.6793 ± 0.0006 Å |
| α | 90° |
| β | 95.742 ± 0.0012° |
| γ | 90° |
| Cell volume | 1428.53 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.77 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.135 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1558 |
| Weighted residual factors for all reflections included in the refinement | 0.1811 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1544196.cif |
| 196355 | 2017-05-06 | cif/ Updating files of 1544196 Original log message: Adding full bibliography for 1544196.cif. |
1544196.cif |
| 191503 | 2017-02-04 | cif/ Updating files of 1544196 Original log message: Adding full bibliography for 1544196.cif. |
1544196.cif |
| 186760 | 2016-09-24 | cif/ Adding structures of 1544196 via cif-deposit CGI script. |
1544196.cif |
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Users of the data should acknowledge the original authors of the
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