Information card for entry 2241209

Structure parameters

• Chemical name: (2<i>E</i>)-1-(1-Benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one monohydrate
• Formula: C17 H13 Br O3
• Calculated formula: C17 H13 Br O3
• SMILES: Brc1c(/C=C/C(=O)c2oc3ccccc3c2)cccc1.O
• Title of publication: Crystal structure of (2<i>E</i>)-1-(1-benzofuran-2-yl)-3-(2-bromophenyl)prop-2-en-1-one monohydrate
• Authors of publication: Satheeshchandra, S.; Shetty, Nandakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o840 - o841
• a: 4.8614 ± 0.0004 Å
• b: 13.822 ± 0.0015 Å
• c: 21.755 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1461.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes