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Information card for entry 7228331
Preview
| Coordinates | 7228331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N2 O2 |
|---|---|
| Calculated formula | C20 H22 N2 O2 |
| SMILES | O(c1cc2c(c3ccccc3)c(n(c(=O)c2cc1)C)CN(C)C)C |
| Title of publication | Synthesis of Isoquinolones via Rh-Catalyzed C‒H Activation of Substituted Benzamides Using Air as the Sole Oxidant in Water. |
| Authors of publication | Upadhyay, Nitinkumar Satyadev; Thorat, Vijaykumar Haridas; Sato, Ryota; Annamalai, Pratheepkumar; Chuang, Shih-Ching; Cheng, Chien Hong |
| Journal of publication | Green Chem. |
| Year of publication | 2017 |
| a | 10.0712 ± 0.0006 Å |
| b | 9.0247 ± 0.0005 Å |
| c | 19.0587 ± 0.0009 Å |
| α | 90° |
| β | 99.811 ± 0.003° |
| γ | 90° |
| Cell volume | 1706.9 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197016 (current) | 2017-05-27 | cif/ Adding structures of 7228330, 7228331, 7228332 via cif-deposit CGI script. |
7228331.cif |
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Users of the data should acknowledge the original authors of the
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