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Information card for entry 7157309
Preview
| Coordinates | 7157309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H29 Br N2 O6 S |
|---|---|
| Calculated formula | C28 H29 Br N2 O6 S |
| Title of publication | Synthesis of 1,4-diazepinone derivatives via a domino aza-Michael/S<sub>N</sub>2 cyclization of 1-azadienes with α-halogenoacetamides. |
| Authors of publication | Yuan, Chunhao; Zhang, Hui; Yuan, Mengna; Xie, Lei; Cao, Xiaoqun |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 6 |
| Pages of publication | 1082 - 1086 |
| a | 10.1845 ± 0.0006 Å |
| b | 12.6592 ± 0.0008 Å |
| c | 12.8148 ± 0.0008 Å |
| α | 62.147 ± 0.002° |
| β | 77.425 ± 0.002° |
| γ | 70.019 ± 0.002° |
| Cell volume | 1369.49 ± 0.15 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157309.cif |
| 249040 | 2020-03-05 | cif/ Updating files of 7157308, 7157309 Original log message: Adding full bibliography for 7157308--7157309.cif. |
7157309.cif |
| 246902 | 2020-01-16 | cif/ Adding structures of 7157308, 7157309 via cif-deposit CGI script. |
7157309.cif |
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Users of the data should acknowledge the original authors of the
structural data.