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Information card for entry 4030329
Preview
| Coordinates | 4030329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O5 |
|---|---|
| Calculated formula | C16 H21 N O5 |
| SMILES | c1(ccccc1C(=O)NC(C)(C)C)C(C(=O)OC)C(=O)OC |
| Title of publication | Ir(III)-Catalyzed Aromatic C-H Bond Functionalization via Metal Carbene Migratory Insertion. |
| Authors of publication | Xia, Ying; Liu, Zhen; Feng, Sheng; Zhang, Yan; Wang, Jianbo |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 223 |
| a | 17.4149 ± 0.0012 Å |
| b | 9.7931 ± 0.0004 Å |
| c | 20.91 ± 0.0011 Å |
| α | 90° |
| β | 113 ± 0.007° |
| γ | 90° |
| Cell volume | 3282.6 ± 0.4 Å3 |
| Cell temperature | 180.01 ± 0.1 K |
| Ambient diffraction temperature | 180.01 ± 0.1 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.7107 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. |
4030329.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030329.cif |
| 130722 | 2015-02-04 | cif/ Updating files of 4030327, 4030328, 4030329 Original log message: Adding full bibliography for 4030327--4030329.cif. |
4030329.cif |
| 128667 | 2014-12-13 | cif/ Adding structures of 4030329 via cif-deposit CGI script. |
4030329.cif |
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Users of the data should acknowledge the original authors of the
structural data.