Information card for entry 2230768

Structure parameters

• Chemical name: (<i>Z</i>)-Ethyl 2-benzylidene-3-oxobutanoate
• Formula: C13 H14 O3
• Calculated formula: C13 H14 O3
• SMILES: O=C(/C(=C/c1ccccc1)C(=O)OCC)C
• Title of publication: (<i>Z</i>)-Ethyl 2-benzylidene-3-oxobutanoate
• Authors of publication: Ismiyev, Arif I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1863
• a: 7.8406 ± 0.0005 Å
• b: 16.8767 ± 0.0012 Å
• c: 17.542 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2321.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes