Information card for entry 2240144

Structure parameters

• Chemical name: (<i>E</i>)-3-(5-Bromo-2-hydroxyphenyl)acrylaldehyde
• Formula: C9 H7 Br O2
• Calculated formula: C9 H7 Br O2
• SMILES: c1(O)c(cc(Br)cc1)/C=C/C=O
• Title of publication: Crystal structure of (<i>E</i>)-3-(5-bromo-2-hydroxyphenyl)acrylaldehyde
• Authors of publication: Kim, Sung-Gon
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1219 - o1220
• a: 12.123 ± 0.0011 Å
• b: 15.0901 ± 0.0014 Å
• c: 4.8763 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 892.06 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes