Information card for entry 2243071

Structure parameters

• Chemical name: (<i>E</i>)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• Formula: C15 H9 Br Cl2 O
• Calculated formula: C15 H9 Br Cl2 O
• SMILES: Brc1cc(C(=O)/C=C/c2c(Cl)cccc2Cl)ccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of a bromochalcone: (<i>E</i>)-1-(3-bromophenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
• Authors of publication: Bindya, S.; Chidan Kumar, C. S.; Naveen, S.; Siddaraju, B. P.; Quah, Ching Kheng; Md. Abu Raihan
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 264 - 267
• a: 3.9834 ± 0.0007 Å
• b: 13.471 ± 0.002 Å
• c: 25.661 ± 0.004 Å
• α: 90°
• β: 92.736 ± 0.004°
• γ: 90°
• Cell volume: 1375.4 ± 0.4 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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: 0.0689
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes