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Information card for entry 7247818
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| Coordinates | 7247818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Aspirin |
|---|---|
| Chemical name | 2-acetoxybenzoicacid |
| Formula | C9 H8 O4 |
| Calculated formula | C9 H8 O4 |
| SMILES | O(C(=O)C)c1c(C(=O)O)cccc1 |
| Title of publication | Liquid–liquid phase separation and crystallization of aspirin polymorphs from a water–acetonitrile mixed solvent medium through a swift cooling process |
| Authors of publication | Muthusamy, Ramya; Karuppannan, Srinivasan |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 47 |
| Pages of publication | 6611 - 6621 |
| a | 12.2633 ± 0.0015 Å |
| b | 6.5624 ± 0.0008 Å |
| c | 11.4726 ± 0.0014 Å |
| α | 90° |
| β | 111.627 ± 0.003° |
| γ | 90° |
| Cell volume | 858.28 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1545 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.2056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288016 (current) | 2023-12-04 | cif/ Adding structures of 7247818, 7247819 via cif-deposit CGI script. |
7247818.cif |
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