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Information card for entry 4036446
Preview
| Coordinates | 4036446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 Br N O |
|---|---|
| Calculated formula | C19 H16 Br N O |
| SMILES | Brc1ccc(CN2C(=CC=CCC2=O)c2ccccc2)cc1 |
| Title of publication | Synthesis of 2,3-Dihydro-1H-azepine and 1H-Azepin-2(3H)-one Derivatives From Intramolecular Condensation between Stable Tertiary Enamides and Aldehydes. |
| Authors of publication | Zhu, Wenju; Zhao, Liang; Wang, Mei-Xiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 24 |
| Pages of publication | 12047 - 12057 |
| a | 14.013 ± 0.006 Å |
| b | 6.262 ± 0.002 Å |
| c | 18.876 ± 0.007 Å |
| α | 90° |
| β | 111.247 ± 0.006° |
| γ | 90° |
| Cell volume | 1543.8 ± 1 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 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. |
4036446.cif |
| 234703 | 2019-11-23 | cif/ Adding structures of 4036446 via cif-deposit CGI script. |
4036446.cif |
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Users of the data should acknowledge the original authors of the
structural data.