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Information card for entry 4124753
Preview
| Coordinates | 4124753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 Cl O7 |
|---|---|
| Calculated formula | C15 H13 Cl O7 |
| SMILES | Cl[C@]12[C@](Oc3cccc(O)c3C1=O)(C(=O)OC)[C@H](O)CCC2=O.Cl[C@@]12[C@@](Oc3cccc(O)c3C1=O)(C(=O)OC)[C@@H](O)CCC2=O |
| Title of publication | Syntheses of Dimeric Tetrahydroxanthones with Varied Linkages: Investigation of "Shapeshifting" Properties. |
| Authors of publication | Qin, Tian; Iwata, Takayuki; Ransom, Tanya T.; Beutler, John A.; Porco, Jr, John A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 48 |
| Pages of publication | 15225 - 15233 |
| a | 8.963 ± 0.002 Å |
| b | 11.51 ± 0.003 Å |
| c | 14.197 ± 0.003 Å |
| α | 90° |
| β | 106.158 ± 0.008° |
| γ | 90° |
| Cell volume | 1406.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124753.cif |
| 173578 | 2016-01-06 | cif/ Updating files of 4124753 Original log message: Adding full bibliography for 4124753.cif. |
4124753.cif |
| 170557 | 2015-11-27 | cif/ Adding structures of 4124753 via cif-deposit CGI script. |
4124753.cif |
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Users of the data should acknowledge the original authors of the
structural data.