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Information card for entry 7240780
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| Coordinates | 7240780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Pterostilbene |
|---|---|
| Formula | C16 H16 O3 |
| Calculated formula | C16 H16 O3 |
| SMILES | Oc1ccc(cc1)/C=C/c1cc(OC)cc(OC)c1 |
| Title of publication | A Late Appearing Polymorph of Nutraceutical Pterostilbene |
| Authors of publication | Prohens, Rafel; Barbas, Rafael; Bofill, Lidia; de Sande, Dafne; Frontera, Antonio |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 17.282 ± 0.01 Å |
| b | 7.629 ± 0.004 Å |
| c | 41.71 ± 0.02 Å |
| α | 90° |
| β | 98.812 ± 0.017° |
| γ | 90° |
| Cell volume | 5434 ± 5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0746 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253464 (current) | 2020-06-26 | cif/ Adding structures of 7240780 via cif-deposit CGI script. |
7240780.cif |
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Users of the data should acknowledge the original authors of the
structural data.