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Information card for entry 1545746
Preview
| Coordinates | 1545746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H13 Br N2 O5 S |
|---|---|
| Calculated formula | C19 H13 Br N2 O5 S |
| SMILES | S(=O)(=O)(n1c2cc(OC)ccc2c2c1ccc(Br)c2)c1ccc(N(=O)=O)cc1 |
| Title of publication | An Organic Intermolecular Dehydrogenative Annulation Reaction. |
| Authors of publication | Maiti, Saikat; Achar, Tapas Kumar; Mal, Prasenjit |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 8 |
| Pages of publication | 2006 - 2009 |
| a | 10.752 ± 0.002 Å |
| b | 12.403 ± 0.002 Å |
| c | 14.821 ± 0.002 Å |
| α | 103.152 ± 0.009° |
| β | 108.554 ± 0.009° |
| γ | 99.041 ± 0.009° |
| Cell volume | 1767.3 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0882 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
1545746.cif |
| 196178 | 2017-05-05 | cif/ Updating files of 1545745, 1545746, 1545747 Original log message: Adding full bibliography for 1545745--1545747.cif. |
1545746.cif |
| 195432 | 2017-04-14 | cif/ Adding structures of 1545746 via cif-deposit CGI script. |
1545746.cif |
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Users of the data should acknowledge the original authors of the
structural data.