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Information card for entry 1543677
Preview
| Coordinates | 1543677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 Cl2 N3 O4 S |
|---|---|
| Calculated formula | C23 H25 Cl2 N3 O4 S |
| SMILES | S(=O)(=O)(N=C1Nc2cc(C(=O)OC)ccc2N1C1CCCCCCC1)c1c(Cl)cccc1Cl |
| Title of publication | Rhodium-Catalyzed Regioselective Synthesis of Isocoumarins through Benzothiadiazine-Fused Frameworks. |
| Authors of publication | Dalvi, Prashant B.; Lin, Kuang-Ling; Kulkarni, Manohar V.; Sun, Chung-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 15 |
| Pages of publication | 3706 - 3709 |
| a | 12.078 ± 0.0005 Å |
| b | 10.4524 ± 0.0005 Å |
| c | 18.2579 ± 0.0008 Å |
| α | 90° |
| β | 93.831 ± 0.002° |
| γ | 90° |
| Cell volume | 2299.8 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0369 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0891 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543677.cif |
| 187953 | 2016-11-06 | cif/ Updating files of 1543677, 1543678, 1543679, 1543680 Original log message: Adding full bibliography for 1543677--1543680.cif. |
1543677.cif |
| 184520 | 2016-07-20 | cif/ Adding structures of 1543677 via cif-deposit CGI script. |
1543677.cif |
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Users of the data should acknowledge the original authors of the
structural data.