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Information card for entry 7119210
Preview
| Coordinates | 7119210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 N3 O3 S |
|---|---|
| Calculated formula | C22 H29 N3 O3 S |
| SMILES | Cc1ccc(cc1)C(=O)N(C(C)C)/C(=N\S(=O)(=O)c1ccc(cc1)C)NC(C)C |
| Title of publication | Carbodiimide insertion into sulfonimides: one-step route to azepine derivatives via a two-atom saccharin ring expansion. |
| Authors of publication | Tan, Davin; Friščić, Tomislav |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2017 |
| Journal volume | 53 |
| Journal issue | 5 |
| Pages of publication | 901 - 904 |
| a | 10.0595 ± 0.001 Å |
| b | 20.175 ± 0.002 Å |
| c | 11.1108 ± 0.0011 Å |
| α | 90° |
| β | 107.837 ± 0.004° |
| γ | 90° |
| Cell volume | 2146.6 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0454 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0993 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| 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 |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119210.cif |
| 191481 | 2017-02-04 | cif/ Updating files of 7119206, 7119207, 7119208, 7119209, 7119210, 7119211, 7119212, 7119213, 7119214 Original log message: Adding full bibliography for 7119206--7119214.cif. |
7119210.cif |
| 189730 | 2017-01-01 | cif/ Adding structures of 7119206, 7119207, 7119208, 7119209, 7119210, 7119211, 7119212, 7119213, 7119214 via cif-deposit CGI script. |
7119210.cif |
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Users of the data should acknowledge the original authors of the
structural data.