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Information card for entry 1547126
Preview
| Coordinates | 1547126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Cl N2 O |
|---|---|
| Calculated formula | C18 H15 Cl N2 O |
| SMILES | Clc1ccccc1Cc1c(OC)ccc(c1)c1ncccn1 |
| Title of publication | Ru-Catalyzed Meta-C-H Benzylation of Arenes with Toluene Derivatives. |
| Authors of publication | Li, Bo; Fang, Sheng-Long; Huang, Dan-Ying; Shi, Bing-Feng |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 15 |
| Pages of publication | 3950 - 3953 |
| a | 11.603 ± 0.0007 Å |
| b | 7.704 ± 0.0007 Å |
| c | 16.6899 ± 0.0011 Å |
| α | 90° |
| β | 95.102 ± 0.006° |
| γ | 90° |
| Cell volume | 1485.99 ± 0.19 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200644 (current) | 2017-09-12 | cif/ Adding structures of 1547126 via cif-deposit CGI script. |
1547126.cif |
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