Information card for entry 2234993

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Cyclohexyl-3-fluorobenzylidene)chroman-4-one
• Formula: C22 H21 F O2
• Calculated formula: C22 H21 F O2
• SMILES: Fc1cc(ccc1C1CCCCC1)/C=C1\COc2c(C1=O)cccc2
• Title of publication: (<i>E</i>)-3-(4-Cyclohexyl-3-fluorobenzylidene)chroman-4-one
• Authors of publication: Gopaul, Kaalin; Shaikh, Mahidansha M.; Koorbanally, Neil A.; Ramjugernath, Deresh; Omondi, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1972
• a: 6.8351 ± 0.0001 Å
• b: 8.1483 ± 0.0002 Å
• c: 15.7931 ± 0.0003 Å
• α: 76.661 ± 0.001°
• β: 81.769 ± 0.001°
• γ: 75.287 ± 0.001°
• Cell volume: 824.45 ± 0.03 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes