Information card for entry 7220161

Structure parameters

• Chemical name: (E)-4-Methyl-3-oxo-1-phenylpenta-1,4-dien-2-yl pivalate
• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: C(=O)(C(C)(C)C)O/C(=C/c1ccccc1)C(=O)C(=C)C
• Title of publication: Assigning Regioisomeric or Diastereoisomeric Relations of Problematic Trisubstituted Double-Bonds through Heteronuclear 2D Selective J-Resolved NMR Spectroscopy
• Authors of publication: Hoffmann, Marie; Miaskiewicz, Solène; Weibel, Jean-Marc; Pale, Patrick; Blanc, Aurelien
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.3092 ± 0.0006 Å
• b: 17.6398 ± 0.0016 Å
• c: 9.934 ± 0.0008 Å
• α: 90°
• β: 106.889 ± 0.004°
• γ: 90°
• Cell volume: 1560.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1594
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1697
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No