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Information card for entry 2242015
Preview
| Coordinates | 2242015.cif |
|---|---|
| Structure factors | 2242015.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-oxo-3-phenyl-1,3-bis(thiophen-2-yl)-3,4-dihydronaphthalene-2-carboxylate |
|---|---|
| Formula | C27 H20 O3 S2 |
| Calculated formula | C27 H20 O3 S2 |
| 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 | 12.1263 ± 0.0011 Å |
| b | 11.8009 ± 0.0011 Å |
| c | 16.0657 ± 0.0013 Å |
| α | 90° |
| β | 100.181 ± 0.002° |
| γ | 90° |
| Cell volume | 2262.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1018 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2242015.cif 2242015.hkl |
| 190481 | 2017-01-14 | cif/ hkl/ Adding structures of 2242013, 2242014, 2242015 via cif-deposit CGI script. |
2242015.cif 2242015.hkl |
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Users of the data should acknowledge the original authors of the
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