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Information card for entry 7126919
Preview
| Coordinates | 7126919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H44 Cl N7 O8 S |
|---|---|
| Calculated formula | C44 H44 Cl N7 O8 S |
| Title of publication | Synthesis and hetero-Diels-Alder reactions of enantiomerically pure dihydro-1<i>H</i>-azepines. |
| Authors of publication | Craig, Donald; Spreadbury, Samuel R. J.; White, Andrew J. P. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 68 |
| Pages of publication | 9803 - 9806 |
| a | 13.9352 ± 0.0004 Å |
| b | 23.768 ± 0.0005 Å |
| c | 13.9594 ± 0.0004 Å |
| α | 90° |
| β | 113.163 ± 0.003° |
| γ | 90° |
| Cell volume | 4250.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126919.cif |
| 256013 | 2020-09-06 | cif/ Updating files of 7126916, 7126917, 7126918, 7126919 Original log message: Adding full bibliography for 7126916--7126919.cif. |
7126919.cif |
| 254292 | 2020-07-15 | cif/ Adding structures of 7126916, 7126917, 7126918, 7126919 via cif-deposit CGI script. |
7126919.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.