Information card for entry 2240839

Structure parameters

• Chemical name: (<i>E</i>)-5,5-Dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione
• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: O=C1CC(CC(=O)C1=C\C=C\c1ccc(N(=O)=O)cc1)(C)C
• Title of publication: Crystal structure of (<i>E</i>)-5,5-dimethyl-2-[3-(4-nitrophenyl)allylidene]cyclohexane-1,3-dione
• Authors of publication: Lee, Jae Kyun; Min, Sun-Joon; Cho, Yong Seo; Kwon, Jang Hyuk; Park, Junghwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o485 - o486
• a: 13.498 ± 0.002 Å
• b: 7.0791 ± 0.0009 Å
• c: 16.1717 ± 0.0019 Å
• α: 90°
• β: 91.42 ± 0.004°
• γ: 90°
• Cell volume: 1544.8 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes