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Information card for entry 1546236
Preview
| Coordinates | 1546236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 Cl N2 O Rh |
|---|---|
| Calculated formula | C22 H24 Cl N2 O Rh |
| SMILES | [Rh]12345([N](=N(=O)c6c1cccc6)c1ccccc1)(Cl)[c]1([c]5([c]2([c]4([c]31C)C)C)C)C |
| Title of publication | Rh(III)-Catalyzed Regio- and Chemoselective [4 + 1]-Annulation of Azoxy Compounds with Diazoesters for the Synthesis of 2H-Indazoles: Roles of the Azoxy Oxygen Atom. |
| Authors of publication | Long, Zhen; Wang, Zhigang; Zhou, Danni; Wan, Danyang; You, Jingsong |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 11 |
| Pages of publication | 2777 - 2780 |
| a | 7.58618 ± 0.00009 Å |
| b | 16.9757 ± 0.0002 Å |
| c | 15.6843 ± 0.0002 Å |
| α | 90° |
| β | 93.0656 ± 0.0011° |
| γ | 90° |
| Cell volume | 2016.94 ± 0.04 Å3 |
| Cell temperature | 294.39 ± 0.1 K |
| Ambient diffraction temperature | 294.39 ± 0.1 K |
| Number of distinct elements | 6 |
| 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 | 0.0553 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1379 |
| Weighted residual factors for all reflections included in the refinement | 0.1441 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1546236.cif |
| 197381 | 2017-06-05 | cif/ Adding structures of 1546236 via cif-deposit CGI script. |
1546236.cif |
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Users of the data should acknowledge the original authors of the
structural data.