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Information card for entry 1513433
Preview
| Coordinates | 1513433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H14 N2 O3 |
|---|---|
| Calculated formula | C18 H14 N2 O3 |
| SMILES | O=n1ccccc1NC(=O)c1ccccc1Oc1ccccc1 |
| Title of publication | Copper-mediated direct aryloxylation of benzamides assisted by an n,o-bidentate directing group. |
| Authors of publication | Hao, Xin-Qi; Chen, Li-Juan; Ren, Baozeng; Li, Liu-Yan; Yang, Xin-Yan; Gong, Jun-Fang; Niu, Jun-Long; Song, Mao-Ping |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 4 |
| Pages of publication | 1104 - 1107 |
| a | 6.0877 ± 0.0003 Å |
| b | 10.9989 ± 0.0008 Å |
| c | 11.2984 ± 0.0009 Å |
| α | 83.29 ± 0.006° |
| β | 87.571 ± 0.005° |
| γ | 83.717 ± 0.006° |
| Cell volume | 746.49 ± 0.09 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0677 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.7107 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. |
1513433.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. |
1513433.cif |
| 104558 | 2014-03-11 | cif/ Adding structures of 1513433 via cif-deposit CGI script. |
1513433.cif |
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Users of the data should acknowledge the original authors of the
structural data.