Information card for entry 2234858

Structure parameters

• Chemical name: (<i>E</i>)-1-(5-Bromo-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop- 2-en-1-one
• Formula: C17 H16 Br N O2
• Calculated formula: C17 H16 Br N O2
• SMILES: Brc1cc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)cc1
• Title of publication: (<i>E</i>)-1-(5-Bromo-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Authors of publication: Li, Guang-Bing; Li, Lu; Wang, Guo-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1446
• a: 15.1905 ± 0.0005 Å
• b: 5.4501 ± 0.0002 Å
• c: 19.7569 ± 0.0009 Å
• α: 90°
• β: 106 ± 0.02°
• γ: 90°
• Cell volume: 1572.31 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1294
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2483
• Weighted residual factors for all reflections included in the refinement: 0.2866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes