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Information card for entry 7063366
Preview
Coordinates | 7063366.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1-(5-chloro-2-hidroxy-4-methylphenyl)-3-hydroxy-3-(3-naphthalen-1-yl)prop-2-en-1-one |
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Formula | C20 H15 Cl O3 |
Calculated formula | C20 H15 Cl O3 |
Title of publication | Structural and spectroscopic study and intermolecular chalcogen bonding interactions in 1,3-dicarbonyl compounds |
Authors of publication | Salvador Vallejo, L. E.; Jios, J. L.; Ulic, S. E.; Echeverría, G. A.; Piro, O. E.; Pis Diez, R.; Vázquez, C.; Merlo, C. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2024 |
Journal volume | 48 |
Journal issue | 32 |
Pages of publication | 14420 - 14434 |
a | 3.8968 ± 0.0002 Å |
b | 13.416 ± 0.0012 Å |
c | 30.1686 ± 0.0016 Å |
α | 90° |
β | 87.761 ± 0.005° |
γ | 90° |
Cell volume | 1575.99 ± 0.18 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 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 | 0.0888 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.1584 |
Weighted residual factors for all reflections included in the refinement | 0.1861 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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