Information card for entry 2239086

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Heptyloxyphenyl)-1-phenylprop-2-en-1-one
• Formula: C22 H26 O2
• Calculated formula: C22 H26 O2
• SMILES: CCCCCCCOc1ccc(cc1)/C=C/C(=O)c1ccccc1
• Title of publication: (<i>E</i>)-3-(4-Heptyloxyphenyl)-1-phenylprop-2-en-1-one
• Authors of publication: McKoy, Davia; Franks, Marion A.; Assefa, Zerihun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o163 - o164
• a: 5.6069 ± 0.0009 Å
• b: 7.7822 ± 0.0013 Å
• c: 22.864 ± 0.004 Å
• α: 81.101 ± 0.005°
• β: 85.571 ± 0.005°
• γ: 69.879 ± 0.004°
• Cell volume: 925.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1517
• 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