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Information card for entry 7152041
Preview
| Coordinates | 7152041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H22 O7 |
|---|---|
| Calculated formula | C25 H22 O7 |
| SMILES | c1(ccccc1C(=O)c1c(c(c(c(c1)CCc1ccccc1)O)C(=O)OC)C(=O)OC)O |
| Title of publication | 3-Methoxalylchromones - versatile reagents for the regioselective synthesis of functionalized 2,4'-dihydroxybenzophenones, potential UV-filters. |
| Authors of publication | Iaroshenko, Viktor O.; Bunescu, Alina; Spannenberg, Anke; Supe, Linda; Milyutina, Maria; Langer, Peter |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 21 |
| Pages of publication | 7554 - 7558 |
| a | 10.152 ± 0.002 Å |
| b | 8.2423 ± 0.0016 Å |
| c | 12.511 ± 0.003 Å |
| α | 90° |
| β | 99.49 ± 0.03° |
| γ | 90° |
| Cell volume | 1032.5 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0315 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7152041.cif |
| 180306 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20. |
7152041.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7152041.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7152041.cif |
| 30117 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7152039, 7152040, 7152041, 7152042, 7152043, 7152044 via cif-deposit CGI script. |
7152041.cif |
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Users of the data should acknowledge the original authors of the
structural data.