Information card for entry 2021519

Structure parameters

• Chemical name: 3-(3-<i>tert</i>-Butyl-5-chloro-4-hydroxyphenyl)-2-chloro-3-ethoxy-1-phenylpropan-1-one
• Formula: C21 H24 Cl2 O3
• Calculated formula: C21 H24 Cl2 O3
• Title of publication: Hydrogen and halogen bonding in the haloetherification products in chalcone
• Authors of publication: Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 9.446 ± 0.0013 Å
• b: 19.783 ± 0.003 Å
• c: 11.0766 ± 0.0015 Å
• α: 90°
• β: 93.821 ± 0.003°
• γ: 90°
• Cell volume: 2065.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes