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Information card for entry 2019293
Preview
| Coordinates | 2019293.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,8-Dibenzoyl-2,7-dihydroxynaphthalene |
|---|---|
| Formula | C24 H16 O4 |
| Calculated formula | C24 H16 O4 |
| SMILES | O=C(c1c(O)ccc2c1c(c(cc2)O)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Head-to-tail square-shaped cyclic hydrogen bonds leading to dimeric aggregates: 1,8-dibenzoyl-2,7-dihydroxynaphthalene and a comparison with its analogous benzoylnaphthalene |
| Authors of publication | Mohri, Saki; Yoshiwaka, Sayaka; Isozaki, Katsuhiro; Yonezawa, Noriyuki; Okamoto, Akiko |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | 1541 - 1544 |
| a | 8.502 ± 0.003 Å |
| b | 15.446 ± 0.005 Å |
| c | 27.071 ± 0.01 Å |
| α | 90° |
| β | 96.226 ± 0.004° |
| γ | 90° |
| Cell volume | 3534 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019293.cif |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019293.cif |
| 92115 | 2014-01-12 | cif/ Adding structures of 2019293 via cif-deposit CGI script. |
2019293.cif |
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Users of the data should acknowledge the original authors of the
structural data.