Information card for entry 1558184

Structure parameters

• Common name: Compound X
• Formula: C14 H14 O2
• Calculated formula: C14 H14 O2
• SMILES: O=C(C(=C\C=C\c1ccccc1)C(=O)C)C
• Title of publication: Analytical, Spectroscopic and Crystallographic Characterization of 3-[(2<i>E</i>)-3-Phenylprop-2-en-1-ylidene]pentane-2,4-dione
• Authors of publication: RESENDE, Pamela C. S.; COURI, Mara R. C.; MIGUEL, Fábio B.; CUIN, Alexandre
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2020
• Journal volume: 36
• Journal issue: 0
• Pages of publication: 15 - 16
• a: 12.7006 ± 0.0004 Å
• b: 10.0271 ± 0.0005 Å
• c: 20.1044 ± 0.001 Å
• α: 90°
• β: 106.525 ± 0.003°
• γ: 90°
• Cell volume: 2454.55 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1494
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No