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Information card for entry 7240736
Preview
| Coordinates | 7240736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-hydroxy-5-methylbenzoyl)-5-methylbenzaldehyde |
|---|---|
| Formula | C16 H14 O3 |
| Calculated formula | C16 H14 O3 |
| SMILES | C(=O)(c1c(ccc(c1)C)O)c1cc(cc(c1)C=O)C |
| Title of publication | Eco-friendly organocatalyst- and reagent-controlled selective construction of diverse and multifunctionalized 2-hydroxybenzophenone frameworks for potent UV-A/B filters by cascade benzannulation |
| Authors of publication | Akhtar, Muhammad Saeed; Thombal, Raju S.; Inductivo Tamargo, Ramuel John; Yang, Won-Guen; Kim, Sung Hong; Lee, Yong Rok |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 14 |
| Pages of publication | 4523 - 4531 |
| a | 13.6722 ± 0.0004 Å |
| b | 21.2561 ± 0.0006 Å |
| c | 8.9159 ± 0.0002 Å |
| α | 90° |
| β | 95.877 ± 0.001° |
| γ | 90° |
| Cell volume | 2577.5 ± 0.12 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240736.cif |
| 257611 | 2020-10-06 | cif/ Updating files of 7240736, 7240737 Original log message: Adding full bibliography for 7240736--7240737.cif. |
7240736.cif |
| 255026 | 2020-08-06 | cif/ Updating files of 7240736, 7240737 Original log message: Adding full bibliography for 7240736--7240737.cif. |
7240736.cif |
| 253193 | 2020-06-17 | cif/ Adding structures of 7240736, 7240737 via cif-deposit CGI script. |
7240736.cif |
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Users of the data should acknowledge the original authors of the
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