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Information card for entry 2242726
Preview
| Coordinates | 2242726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(Prop-2-yn-1-yloxy)naphthalene-1,4-dione |
|---|---|
| Formula | C13 H8 O3 |
| Calculated formula | C13 H8 O3 |
| SMILES | O=C1C(=CC(=O)c2ccccc12)OCC#C |
| Title of publication | Two polymorphs of 2-(prop-2-yn-1-yloxy)naphthalene-1,4-dione: solvent-dependent crystallization |
| Authors of publication | Melo Ottoni, Flaviano; Isidório, Raquel Geralda; Alves, Ricardo José; Speziali, Nivaldo Lúcio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1731 - 1734 |
| a | 10.0911 ± 0.0007 Å |
| b | 4.8021 ± 0.0003 Å |
| c | 20.8939 ± 0.0015 Å |
| α | 90° |
| β | 91.174 ± 0.007° |
| γ | 90° |
| Cell volume | 1012.27 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1292 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1191 |
| Weighted residual factors for all reflections included in the refinement | 0.1558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2242726.cif |
| 211891 | 2018-11-10 | cif/ Adding structures of 2242726, 2242727 via cif-deposit CGI script. |
2242726.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.