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Information card for entry 7206873
Preview
| Coordinates | 7206873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-Me-aspirin anhydride (form I) |
|---|---|
| Formula | C20 H18 O7 |
| Calculated formula | C20 H18 O7 |
| SMILES | O(C(=O)c1c(OC(=O)C)ccc(c1)C)C(=O)c1cc(ccc1OC(=O)C)C |
| Title of publication | Influence of impurities on the crystallisation of 5-X-aspirin and 5-X-aspirin anhydride polymorphs (X = Cl, Br, Me) |
| Authors of publication | Solanko, Katarzyna A.; Bond., Andrew D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 23 |
| Pages of publication | 6991 |
| a | 9.9176 ± 0.0009 Å |
| b | 9.9757 ± 0.001 Å |
| c | 11.5419 ± 0.0017 Å |
| α | 95.485 ± 0.007° |
| β | 109.352 ± 0.007° |
| γ | 117.882 ± 0.004° |
| Cell volume | 908.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180399 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/68. |
7206873.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206873.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206873.cif |
| 31245 | 2011-12-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206867, 7206868, 7206869, 7206870, 7206871, 7206872, 7206873, 7206874 via cif-deposit CGI script. |
7206873.cif |
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Users of the data should acknowledge the original authors of the
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