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Information card for entry 1545330
Preview
| Coordinates | 1545330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Cl3 I N O2 |
|---|---|
| Calculated formula | C18 H15 Cl3 I N O2 |
| SMILES | Ic1ccc(C(=O)CC2(NC(=O)c3c2cccc3)C)cc1.ClC(Cl)Cl |
| Title of publication | Propargyl Alcohols as One-Carbon Synthons: Redox-Neutral Rhodium(III)-Catalyzed C-H Bond Activation for the Synthesis of Isoindolinones Bearing a Quaternary Carbon. |
| Authors of publication | Wu, Xiaowei; Wang, Bao; Zhou, Yu; Liu, Hong |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 6 |
| Pages of publication | 1294 - 1297 |
| a | 17.0239 ± 0.0005 Å |
| b | 9.347 ± 0.0003 Å |
| c | 25.566 ± 0.0006 Å |
| α | 90° |
| β | 105.901 ± 0.002° |
| γ | 90° |
| Cell volume | 3912.5 ± 0.2 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| 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. |
1545330.cif |
| 194881 | 2017-04-04 | cif/ Updating files of 1545330 Original log message: Adding full bibliography for 1545330.cif. |
1545330.cif |
| 192675 | 2017-03-02 | cif/ Adding structures of 1545330 via cif-deposit CGI script. |
1545330.cif |
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Users of the data should acknowledge the original authors of the
structural data.