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Information card for entry 7159045
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| Coordinates | 7159045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Psammaplin B |
|---|---|
| Chemical name | (E)-3-(3'-bromo-4'-hydroxyphenyl)-2-(hydroxyimino)-N-(2''-thiocyanatoethyl)proppanamide ethyl acetate |
| Formula | C16 H20 Br N3 O5 S |
| Calculated formula | C16 H20 Br N3 O5 S |
| SMILES | N#CSCCNC(=O)C(=N\O)\Cc1cc(Br)c(O)cc1.CC(=O)OCC |
| Title of publication | Complementary mechanochemical and biphasic approaches for the synthesis of organic thiocyanates using hexacyanoferrates as non-toxic cyanide sources. |
| Authors of publication | Grundke, Caroline; Groß, Jonathan; Vierengel, Nina; Sirleaf, Jason; Schmitz, Matthias; Krieger, Leonie; Opatz, Till |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2023 |
| Journal volume | 21 |
| Journal issue | 3 |
| Pages of publication | 644 - 650 |
| a | 19.976 ± 0.0012 Å |
| b | 6.7233 ± 0.0003 Å |
| c | 14.7489 ± 0.001 Å |
| α | 90° |
| β | 100.337 ± 0.005° |
| γ | 90° |
| Cell volume | 1948.7 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283492 (current) | 2023-05-05 | cif/ Updating files of 7159045 Original log message: Adding full bibliography for 7159045.cif. |
7159045.cif |
| 279945 | 2022-12-20 | cif/ Adding structures of 7159045 via cif-deposit CGI script. |
7159045.cif |
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Users of the data should acknowledge the original authors of the
structural data.