Information card for entry 2242260

Structure parameters

• Chemical name: 3-(2,4,5-Trimethyl-3,6-dioxocyclohexa-1,4-dienyl)propyl methacrylate
• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: C1(=O)C(=C(C)C(=O)C(=C1CCCOC(=O)C(=C)C)C)C
• Title of publication: Crystal structures of the polymer precursors 3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dienyl)propyl methacrylate
• Authors of publication: Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 658 - 663
• a: 4.4096 ± 0.0002 Å
• b: 11.8425 ± 0.0006 Å
• c: 28.2511 ± 0.0016 Å
• α: 90°
• β: 93.495 ± 0.003°
• γ: 90°
• Cell volume: 1472.55 ± 0.13 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 3
• 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: 0.0772
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes