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Information card for entry 7118834
Preview
| Coordinates | 7118834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-chloro-4-(4-methoxyphenyl)-1-(methylsulfonyl)-2-(tosylmethyl)-1H-benzo[b]azepine |
|---|---|
| Formula | C26 H24 Cl N O5 S2 |
| Calculated formula | C26 H24 Cl N O5 S2 |
| SMILES | c12ccc(cc1C=C(C=C(CS(=O)(=O)c1ccc(cc1)C)N2S(=O)(=O)C)c1ccc(cc1)OC)Cl |
| Title of publication | The facile synthesis of 1-benzoazepine derivatives via gold-catalyzed regioselective cycloisomerization reactions of N-(o-alkynylaryl)-N-vinyl sulfonamides. |
| Authors of publication | Undeela, Sridhar; Ravikumar, Gurram; Nanubolu, Jagadeesh Babu; Singarapu, Kiran Kumar; Menon, Rajeev S. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 26 |
| Pages of publication | 4824 - 4827 |
| a | 9.7246 ± 0.0006 Å |
| b | 11.0418 ± 0.0006 Å |
| c | 12.8181 ± 0.0007 Å |
| α | 70.832 ± 0.001° |
| β | 71.93 ± 0.001° |
| γ | 88.331 ± 0.001° |
| Cell volume | 1231.88 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7118834.cif |
| 181533 | 2016-04-05 | cif/ Updating files of 7118833, 7118834 Original log message: Adding full bibliography for 7118833--7118834.cif. |
7118834.cif |
| 177214 | 2016-03-04 | cif/ Adding structures of 7118833, 7118834 via cif-deposit CGI script. |
7118834.cif |
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Users of the data should acknowledge the original authors of the
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