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Information card for entry 2237835
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| Coordinates | 2237835.cif |
|---|---|
| Structure factors | 2237835.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone |
|---|---|
| Formula | C30 H28 O6 |
| Calculated formula | C30 H28 O6 |
| SMILES | CCOc1ccc(cc1)C(=O)c1c(OC)ccc2c1c(c(OC)cc2)C(=O)c1ccc(cc1)OCC |
| Title of publication | (4-Ethoxybenzoyl)[8-(4-ethoxybenzoyl)-2,7-dimethoxynaphthalen-1-yl]methanone |
| Authors of publication | Sasagawa, Kosuke; Sakamoto, Rei; Hijikata, Daichi; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o651 |
| a | 19.6446 ± 0.0004 Å |
| b | 21.5251 ± 0.0004 Å |
| c | 22.9585 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9708 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 70 |
| Hermann-Mauguin space group symbol | F d d d :2 |
| Hall space group symbol | -F 2uv 2vw |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237835.cif 2237835.hkl |
| 181300 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/78. |
2237835.cif 2237835.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237835.cif 2237835.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237835.cif 2237835.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237835.cif 2237835.hkl |
| 86511 | 2013-07-11 | cif/ Adding structures of 2237835 via cif-deposit CGI script. |
2237835.cif |
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Users of the data should acknowledge the original authors of the
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