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Information card for entry 1551574
Preview
| Coordinates | 1551574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(Bis(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl)benzoic acid |
|---|---|
| Formula | C30 H24 O9 |
| Calculated formula | C30 H24 O9 |
| SMILES | OC(=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.C1CCCO1 |
| Title of publication | Synthesis and Crystal Structure of 4-(Bis(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl)benzoic Acid |
| Authors of publication | DOCHEV, Stefan; ROLLER, Alexander; MILUNOVIC, Miljan; MANOLOV, Ilia |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2017 |
| Journal volume | 33 |
| Journal issue | 0 |
| Pages of publication | 53 |
| a | 10.676 ± 0.002 Å |
| b | 10.017 ± 0.002 Å |
| c | 24.438 ± 0.006 Å |
| α | 90° |
| β | 100.89 ± 0.01° |
| γ | 90° |
| Cell volume | 2566.4 ± 0.9 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1119 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.135 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551574.cif |
| 216184 | 2019-06-20 | cif/ Adding structures of 1551574 via cif-deposit CGI script. |
1551574.cif |
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Users of the data should acknowledge the original authors of the
structural data.