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Information card for entry 2242727
Preview
| Coordinates | 2242727.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 | 3.9906 ± 0.0006 Å |
| b | 11.6943 ± 0.0016 Å |
| c | 12.3413 ± 0.0016 Å |
| α | 63.347 ± 0.014° |
| β | 83.343 ± 0.012° |
| γ | 83.018 ± 0.012° |
| Cell volume | 509.69 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.2053 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
2242727.cif |
| 211891 | 2018-11-10 | cif/ Adding structures of 2242726, 2242727 via cif-deposit CGI script. |
2242727.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.