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Information card for entry 7212088
Preview
| Coordinates | 7212088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-acetyloxy-5-bromobenzoic acid |
|---|---|
| Chemical name | 2-acetyloxy-5-bromobenzoic acid |
| Formula | C9 H7 Br O4 |
| Calculated formula | C9 H7 Br O4 |
| SMILES | Brc1ccc(OC(=O)C)c(C(=O)O)c1 |
| Title of publication | Intriguing relationships and associations in the crystal structures of a family of substituted aspirin molecules |
| Authors of publication | Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 953 |
| a | 10.3912 ± 0.0004 Å |
| b | 4.7265 ± 0.0001 Å |
| c | 19.5116 ± 0.0009 Å |
| α | 90° |
| β | 96.383 ± 0.002° |
| γ | 90° |
| Cell volume | 952.35 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0567 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0757 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7212088.cif |
| 171654 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 7, 8. |
7212088.cif |
| 92600 | 2014-01-12 | cif/ Adding structures of 7212087, 7212088, 7212089, 7212090, 7212091, 7212092, 7212093 via cif-deposit CGI script. |
7212088.cif |
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Users of the data should acknowledge the original authors of the
structural data.