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Information card for entry 7160563
Preview
| Coordinates | 7160563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H10 O2 S |
|---|---|
| Calculated formula | C11 H10 O2 S |
| Title of publication | nBu4NBr-Catalyzed Esterification of Methoxyarenes with Acyl Bro-mide |
| Authors of publication | Sun, Ting; Zhu, Wenchao; Zhu, Qin; Wang, Shaoyin; Wang, Guodong; Li, Jiang-Fei |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| a | 5.8934 ± 0.0005 Å |
| b | 10.2828 ± 0.0007 Å |
| c | 17.2226 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1043.7 ± 0.14 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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 |
|---|---|---|---|
| 299794 (current) | 2025-05-23 | cif/ Adding structures of 7160563 via cif-deposit CGI script. |
7160563.cif |
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Users of the data should acknowledge the original authors of the
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