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Information card for entry 4514338
Preview
| Coordinates | 4514338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N3 O3 |
|---|---|
| Calculated formula | C23 H21 N3 O3 |
| SMILES | O=C(N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](C)c1cc(ccc1)c1ncccn1 |
| Title of publication | Sequential meta-/ortho-C–H Functionalizations by One-Pot Ruthenium(II/III) Catalysis |
| Authors of publication | Korvorapun, Korkit; Kaplaneris, Nikolaos; Rogge, Torben; Warratz, Svenja; Stückl, A. Claudia; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 886 |
| a | 6.2748 ± 0.0005 Å |
| b | 13.137 ± 0.0011 Å |
| c | 24.081 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1985 ± 0.3 Å3 |
| Cell temperature | 101 K |
| Ambient diffraction temperature | 101.23 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 | 0.026 |
| Residual factor for significantly intense reflections | 0.0259 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514338.cif |
| 206122 | 2018-02-04 | cif/ Updating files of 4514336, 4514337, 4514338, 4514339, 4514340 Original log message: Adding full bibliography for 4514336--4514340.cif. |
4514338.cif |
| 204692 | 2018-01-04 | cif/ Adding structures of 4514338 via cif-deposit CGI script. |
4514338.cif |
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Users of the data should acknowledge the original authors of the
structural data.