Information card for entry 7063365

Structure parameters

• Chemical name: 1-(5-chloro-2-hydroxyphenyl)-3-hydroxy-3-(naphthalen-1yl)prop-2-en-1-one
• Formula: C19 H13 Cl O3
• Calculated formula: C19 H13 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: 11.213 ± 0.001 Å
• b: 7.9744 ± 0.0009 Å
• c: 17.7754 ± 0.0014 Å
• α: 90°
• β: 106.759 ± 0.009°
• γ: 90°
• Cell volume: 1521.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0807
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No