Information card for entry 2244093

Structure parameters

• Chemical name: (<i>E</i>)-3-Benzylidene-4-oxopentanoic acid
• Formula: C12 H12 O3
• Calculated formula: C12 H12 O3
• SMILES: O=C(O)C/C(=C\c1ccccc1)C(=O)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-benzylidene-4-oxopentanoic acid
• Authors of publication: Assila, Hamza; Zaoui, Younes; Ameziane El Hassani, Issam; El Ghammarti, Samira; Mague, Joel T.; Taoufik, Jamal; Ramli, Youssef; Ansar, Mhammed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 15.5987 ± 0.0003 Å
• b: 13.0782 ± 0.0003 Å
• c: 11.0396 ± 0.0002 Å
• α: 90°
• β: 109.063 ± 0.001°
• γ: 90°
• Cell volume: 2128.6 ± 0.08 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes