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Information card for entry 1513398
Preview
| Coordinates | 1513398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3a |
|---|---|
| Formula | C19 H16 N2 O2 |
| Calculated formula | C19 H16 N2 O2 |
| SMILES | O(C(=O)Nc1c(c2ccccn2)cccc1)Cc1ccccc1 |
| Title of publication | Rh(III)-Catalyzed C-H Amidation with N-Hydroxycarbamates: A New Entry to N-Carbamate-Protected Arylamines. |
| Authors of publication | Zhou, Bing; Du, Juanjuan; Yang, Yaxi; Feng, Huijin; Li, Yuanchao |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 2 |
| Pages of publication | 592 - 595 |
| a | 5.5837 ± 0.0013 Å |
| b | 9.0762 ± 0.0017 Å |
| c | 31.477 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1595.2 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1354 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513398.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513398.cif |
| 104490 | 2014-03-11 | cif/ Adding structures of 1513398 via cif-deposit CGI script. |
1513398.cif |
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Users of the data should acknowledge the original authors of the
structural data.