Information card for entry 1544821

Structure parameters

• Chemical name: (<i>Z</i>)-3-(4-Methylbenzylidene)-4-oxopentanoic acid
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: C(=C\c1ccc(cc1)C)(CC(=O)O)/C(=O)C
• Title of publication: (<i>Z</i>)-3-(4-Methylbenzylidene)-4-oxopentanoic acid
• Authors of publication: Boukharsa, Youness; Abba Touré, Hamadoun; Taoufik, Jamal; Benzeid, Hanane; Ansar, M'hammed
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x162003
• a: 9.2491 ± 0.0005 Å
• b: 18.1423 ± 0.001 Å
• c: 14.3719 ± 0.0007 Å
• α: 90°
• β: 96.61 ± 0.003°
• γ: 90°
• Cell volume: 2395.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.078
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes