Information card for entry 2233546

Structure parameters

• Chemical name: 2-Iodo-3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
• Formula: C15 H18 I N O2
• Calculated formula: C15 H18 I N O2
• SMILES: IC1=C(Nc2ccc(OC)cc2)CC(CC1=O)(C)C
• Title of publication: 2-Iodo-3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
• Authors of publication: Paramasivam, S.; Bhaskar, G.; Seshadri, P. R.; Perumal, P. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o506
• a: 15.922 ± 0.005 Å
• b: 10.107 ± 0.005 Å
• c: 19.034 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3063 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes