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Information card for entry 7228500
Preview
| Coordinates | 7228500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 O6 |
|---|---|
| Calculated formula | C16 H16 O6 |
| SMILES | o1c2c(c(OC)cc(OC)c2ccc1=O)[C@@H]1OC[C@]2(O[C@@H]12)C.o1c2c(ccc1=O)c(OC)cc(OC)c2[C@H]1OC[C@@]2(O[C@H]12)C |
| Title of publication | New prenylated coumarins from the stems of Toddalia asiatica |
| Authors of publication | Li, Wei; Zhang, Jun-Sheng; Huang, Jia-Luo; Jiang, Min-Hong; Xu, You-Kai; Ahmed, Abrar; Yin, Sheng; Tang, Gui-Hua |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 49 |
| Pages of publication | 31061 |
| a | 8.9452 ± 0.0001 Å |
| b | 7.6683 ± 0.0001 Å |
| c | 19.8154 ± 0.0001 Å |
| α | 90° |
| β | 91.4239 ± 0.0007° |
| γ | 90° |
| Cell volume | 1358.81 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0627 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228500.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
7228500.cif |
| 197883 | 2017-06-16 | cif/ Adding structures of 7228500 via cif-deposit CGI script. |
7228500.cif |
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Users of the data should acknowledge the original authors of the
structural data.