Information card for entry 2222150

Structure parameters

• Chemical name: (<i>E</i>)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
• Formula: C20 H22 O2
• Calculated formula: C20 H22 O2
• SMILES: CCCCCOc1ccc(cc1)/C=C/C(=O)c1ccccc1
• Title of publication: (<i>E</i>)-3-[4-(Pentyloxy)phenyl]-1-phenylprop-2-en-1-one
• Authors of publication: Abbas, Asghar; Khawar Rauf, M.; Bolte, Michael; Hasan, Aurangzeb
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1280
• a: 7.4881 ± 0.0004 Å
• b: 21.3067 ± 0.0011 Å
• c: 20.8328 ± 0.0011 Å
• α: 90°
• β: 93.974 ± 0.004°
• γ: 90°
• Cell volume: 3315.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes