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Information card for entry 4035184
Preview
| Coordinates | 4035184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 N O2 |
|---|---|
| Calculated formula | C15 H13 N O2 |
| SMILES | O=C(NCC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Site-Selective Conversion of Azido Groups at Carbonyl α-Positions to Diazo Groups in Diazido and Triazido Compounds. |
| Authors of publication | Yokoi, Taiki; Tanimoto, Hiroki; Ueda, Tomomi; Morimoto, Tsumoru; Kakiuchi, Kiyomi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 19 |
| Pages of publication | 12103 - 12121 |
| a | 12.9092 ± 0.0004 Å |
| b | 5.32654 ± 0.00015 Å |
| c | 17.0164 ± 0.0005 Å |
| α | 90° |
| β | 98.18 ± 0.007° |
| γ | 90° |
| Cell volume | 1158.17 ± 0.06 Å3 |
| Cell temperature | 103 K |
| Ambient diffraction temperature | 103 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035184.cif |
| 226661 | 2019-11-11 | cif/ Adding structures of 4035184 via cif-deposit CGI script. |
4035184.cif |
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Users of the data should acknowledge the original authors of the
structural data.