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Information card for entry 1574122
Preview
| Coordinates | 1574122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Cl2 N2 |
|---|---|
| Calculated formula | C16 H10 Cl2 N2 |
| SMILES | Clc1ccc(c2nnc(c3ccc(Cl)cc3)cc2)cc1 |
| Title of publication | One-pot synthesis of diaroyl benzothiepine-1,1-dioxides. |
| Authors of publication | Chang, Meng-Yang; Hsueh, Nai-Chen |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2025 |
| Journal volume | 23 |
| Journal issue | 15 |
| Pages of publication | 3572 - 3582 |
| a | 15.4787 ± 0.0003 Å |
| b | 13.8797 ± 0.0004 Å |
| c | 6.2389 ± 0.0002 Å |
| α | 90° |
| β | 100.168 ± 0.002° |
| γ | 90° |
| Cell volume | 1319.31 ± 0.06 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0409 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301156 (current) | 2025-07-06 | cif/ Updating files of 1574120, 1574121, 1574122, 1574123, 1574124, 1574125, 1574126, 1574127 Original log message: Adding full bibliography for 1574120--1574127.cif. |
1574122.cif |
| 298369 | 2025-03-11 | cif/ Adding structures of 1574120, 1574121, 1574122, 1574123, 1574124, 1574125, 1574126, 1574127 via cif-deposit CGI script. |
1574122.cif |
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Users of the data should acknowledge the original authors of the
structural data.