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Information card for entry 7232227
Preview
| Coordinates | 7232227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3,4-Dibromo-2-oxo-2,5-dihydrofuran-5-ylsulfonyl)ethanoic acid |
|---|---|
| Formula | C6 H4 Br2 O6 S |
| Calculated formula | C6 H4 Br2 O6 S |
| Title of publication | “Lp⋯synthon” interaction as a reason for the strong amplification of synthon-forming hydrogen bonds |
| Authors of publication | Lodochnikova, Olga A.; Latypova, Liliya Z.; Madzhidov, Timur I.; Chmutova, Galina A.; Voronina, Julia K.; Gubaidullin, Aidar T.; Kurbangalieva, Almira R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 9 |
| Pages of publication | 1499 |
| a | 7.953 ± 0.007 Å |
| b | 9.744 ± 0.008 Å |
| c | 13.366 ± 0.011 Å |
| α | 90° |
| β | 97.174 ± 0.01° |
| γ | 90° |
| Cell volume | 1027.7 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232227.cif |
| 223661 | 2019-11-07 | cif/ Updating files of 7232225, 7232226, 7232227 Original log message: Adding full bibliography for 7232225--7232227.cif. |
7232227.cif |
| 213333 | 2019-01-26 | cif/ Adding structures of 7232225, 7232226, 7232227 via cif-deposit CGI script. |
7232227.cif |
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Users of the data should acknowledge the original authors of the
structural data.