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Information card for entry 2242013
Preview
| Coordinates | 2242013.cif |
|---|---|
| Structure factors | 2242013.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethyl 4-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-1,2-dihydronaphthalene-2,3-dicarboxylate |
|---|---|
| Formula | C28 H24 O6 |
| Calculated formula | C28 H24 O6 |
| SMILES | c12ccccc1C(=O)C(C(=C2c1ccc(cc1)OC)C(=O)OC)(C(=O)OC)c1ccc(cc1)C |
| Title of publication | Crystal structures of three 1-oxo-1,2-dihydronaphthalene derivatives: dimethyl 4-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-1,2-dihydronaphthalene-2,3-dicarboxylate, dimethyl 1-oxo-2-(pyren-4-yl)-4-(thiophen-2-yl)-1,2-dihydronaphthalene-2,3-dicarboxylate and ethyl 1-oxo-2-phenyl-2,4-bis(thiophen-2-yl)-1,2-dihydronaphthalene-3-carboxylate |
| Authors of publication | Gopinath, S.; Narayanan, P.; Sethusankar, K.; Karunakaran, Jeyachandran; Nandakumar, Meganathan; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 177 - 182 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242013.cif 2242013.hkl |
| 190481 | 2017-01-14 | cif/ hkl/ Adding structures of 2242013, 2242014, 2242015 via cif-deposit CGI script. |
2242013.cif 2242013.hkl |
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