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Information card for entry 7131841
Preview
| Coordinates | 7131841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H29 Cl2 N O5 S |
|---|---|
| Calculated formula | C22 H29 Cl2 N O5 S |
| SMILES | S(=O)(=O)(OCC(CC(C)C)(CC(C)C)C#N)Cc1cc(/C=C/C(=O)OC)cc(Cl)c1Cl |
| Title of publication | Access to distal <i>meta</i>-C-H functionalization of arylmethanesulfonic acid derivatives. |
| Authors of publication | Srinivas, Dasari; Mounika, Kurella; Satyanarayana, Gedu |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2023 |
| a | 6.3605 ± 0.0005 Å |
| b | 11.1325 ± 0.001 Å |
| c | 18.2872 ± 0.0015 Å |
| α | 83.955 ± 0.003° |
| β | 85.127 ± 0.003° |
| γ | 77.934 ± 0.003° |
| Cell volume | 1256.6 ± 0.18 Å3 |
| Cell temperature | 299 K |
| Ambient diffraction temperature | 299 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1284 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284995 (current) | 2023-07-06 | cif/ Adding structures of 7131841 via cif-deposit CGI script. |
7131841.cif |
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