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Information card for entry 7243648
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| Coordinates | 7243648.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Boscalid |
|---|---|
| Formula | C18 H12 Cl2 N2 O |
| Calculated formula | C18 H12 Cl2 N2 O |
| Title of publication | Pd-Catalysed Suzuki‒Miyaura cross-coupling of aryl chlorides at low catalyst loadings in water for the synthesis of industrially important fungicides |
| Authors of publication | Orecchia, Patrizio; Petkova, Desislava Slavcheva; Goetz, Roland; Rominger, Frank; Hashmi, A. Stephen K.; Schaub, Thomas |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| a | 14.8126 ± 0.0013 Å |
| b | 11.5893 ± 0.0009 Å |
| c | 18.701 ± 0.0015 Å |
| α | 90° |
| β | 91.746 ± 0.002° |
| γ | 90° |
| Cell volume | 3208.9 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1146 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269414 (current) | 2021-10-01 | cif/ Adding structures of 7243648, 7243649, 7243650 via cif-deposit CGI script. |
7243648.cif |
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Users of the data should acknowledge the original authors of the
structural data.