Information card for entry 2242119

Structure parameters

• Chemical name: (<i>E</i>)-1-[4-(4-Bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
• Formula: C20 H21 Br O3
• Calculated formula: C20 H21 Br O3
• SMILES: BrCCCCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1
• Title of publication: Crystal structures of three 1-[4-(4-bromobutoxy)phenyl] chalcone derivatives: (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-phenylprop-2-en-1-one, (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one and (<i>E</i>)-1-[4-(4-bromobutoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Maragatham, Gunasekaran; Selvarani, Sivasamy; Rajakumar, Perumal; Lakshmi, Srinivasakannan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1232 - 1236
• a: 5.7331 ± 0.0003 Å
• b: 41.732 ± 0.002 Å
• c: 7.6476 ± 0.0004 Å
• α: 90°
• β: 101.767 ± 0.002°
• γ: 90°
• Cell volume: 1791.27 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes