Information card for entry 2238133

Structure parameters

• Chemical name: 3-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
• Formula: C16 H17 Cl O
• Calculated formula: C16 H17 Cl O
• SMILES: O=C1C=C(/C=C/c2ccc(cc2)Cl)CC(C1)(C)C
• Title of publication: 3-[(<i>E</i>)-2-(4-Chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Fatima, Zeenat; Senthilkumar, Govindaraj; Vadivel, A.; Manikandan, Haridoss; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1121
• a: 13.763 ± 0.0004 Å
• b: 6.0841 ± 0.0002 Å
• c: 17.5003 ± 0.0006 Å
• α: 90°
• β: 105.726 ± 0.002°
• γ: 90°
• Cell volume: 1410.54 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes