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Information card for entry 7115931
Preview
| Coordinates | 7115931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 N2 O4 |
|---|---|
| Calculated formula | C19 H24 N2 O4 |
| SMILES | O(C(=O)c1c(n2cccn2)c(C(=O)OC(C)(C)C)ccc1)C(C)(C)C |
| Title of publication | Ruthenium-catalyzed double-fold C–H tertiary alkoxycarbonylation of arenes using di-tert-butyl dicarbonate |
| Authors of publication | Hong, Xiaohu; Wang, Hao; Liu, Bingxin; Xu, Bin |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2014 |
| Journal volume | 50 |
| Journal issue | 91 |
| Pages of publication | 14129 - 14132 |
| a | 8.088 ± 0.005 Å |
| b | 12.766 ± 0.005 Å |
| c | 19.413 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 2004.4 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115931.cif |
| 211015 | 2018-09-15 | cif/7/11/59/ Updating bibliography in entry 7115931. |
7115931.cif |
| 180273 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59. |
7115931.cif |
| 128137 | 2014-12-04 | cif/ Adding structures of 7115931 via cif-deposit CGI script. |
7115931.cif |
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Users of the data should acknowledge the original authors of the
structural data.