Information card for entry 2221294

Structure parameters

• Chemical name: 4-(5-Bromo-2-hydroxyphenyl)but-3-ene-2-one
• Formula: C10 H9 Br O2
• Calculated formula: C10 H9 Br O2
• SMILES: Brc1ccc(O)c(c1)/C=C/C(=O)C
• Title of publication: 4-(5-Bromo-2-hydroxyphenyl)but-3-ene-2-one
• Authors of publication: Zonouzi, Afsaneh; Izakiana, Zakieh; Rahmani, Hossein; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o795
• a: 5.8619 ± 0.0002 Å
• b: 7.7495 ± 0.0002 Å
• c: 10.9601 ± 0.0003 Å
• α: 106.432 ± 0.002°
• β: 104.548 ± 0.002°
• γ: 94.468 ± 0.002°
• Cell volume: 456.25 ± 0.02 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes