Information card for entry 2021520

Structure parameters

• Chemical name: 2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-methoxy-1-phenylpropan-1-one
• Formula: C20 H22 Br2 O3
• Calculated formula: C20 H22 Br2 O3
• SMILES: Br[C@H](C(=O)c1ccccc1)[C@@H](OC)c1cc(c(O)c(Br)c1)C(C)(C)C.Br[C@@H](C(=O)c1ccccc1)[C@H](OC)c1cc(c(O)c(Br)c1)C(C)(C)C
• 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: 9.6343 ± 0.0005 Å
• b: 19.5472 ± 0.001 Å
• c: 10.9965 ± 0.0006 Å
• α: 90°
• β: 91.584 ± 0.002°
• γ: 90°
• Cell volume: 2070.11 ± 0.19 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: 0.0764
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes