Information card for entry 2021521

Structure parameters

• Chemical name: 2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-ethoxy-1-phenylpropan-1-one
• Formula: C21 H24 Br2 O3
• Calculated formula: C21 H24 Br2 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: 9.6342 ± 0.0004 Å
• b: 19.8082 ± 0.0008 Å
• c: 11.1545 ± 0.0005 Å
• α: 90°
• β: 94.076 ± 0.001°
• γ: 90°
• Cell volume: 2123.3 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0516
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes