Information card for entry 7063366

Structure parameters

• Chemical name: 1-(5-chloro-2-hidroxy-4-methylphenyl)-3-hydroxy-3-(3-naphthalen-1-yl)prop-2-en-1-one
• 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 ų
• 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