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Information card for entry 7155063
Preview
| Coordinates | 7155063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,3-dimethyl 4-(4-methoxyphenyl)-2-(4-methylphenyl) -1-oxo-1,2-dihydronapthalene-2,3-dicarboxylate |
|---|---|
| Formula | C28 H24 O6 |
| Calculated formula | C28 H24 O6 |
| SMILES | c12ccccc1C(=O)C(C(=C2c1ccc(cc1)OC)C(=O)OC)(c1ccc(cc1)C)C(=O)OC |
| Title of publication | Synthetic transformation of 1,3-diarylisobenzofuran-DMAD adducts: a facile preparation of tri-substituted α-naphthols. |
| Authors of publication | Karunakaran, Jayachandran; Nandakumar, Meganathan; Senthil Kumar, Natarajan; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 4247 - 4259 |
| a | 7.5256 ± 0.0002 Å |
| b | 10.2095 ± 0.0003 Å |
| c | 15.6299 ± 0.0004 Å |
| α | 93.99 ± 0.001° |
| β | 94.679 ± 0.001° |
| γ | 101.089 ± 0.002° |
| Cell volume | 1170.07 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1209 |
| Weighted residual factors for all reflections included in the refinement | 0.1328 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
7155063.cif |
| 182776 | 2016-05-06 | cif/ Updating files of 7155063, 7155064, 7155065, 7155066, 7155067 Original log message: Adding full bibliography for 7155063--7155067.cif. |
7155063.cif |
| 181845 | 2016-04-06 | cif/ Adding structures of 7155063, 7155064, 7155065, 7155066, 7155067 via cif-deposit CGI script. |
7155063.cif |
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Users of the data should acknowledge the original authors of the
structural data.