Information card for entry 2213859

Structure parameters

• Chemical name: (E)-Methyl 2-oxo-4-phenylbut-3-enoate
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: C(=C\C(=O)C(=O)OC)/c1ccccc1
• Title of publication: Pseudosymmetric (<i>E</i>)-methyl 2-oxo-4-phenylbut-3-enoate
• Authors of publication: Nachtsheim, Boris J.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2947 - o2947
• a: 7.1114 ± 0.001 Å
• b: 6.5381 ± 0.0006 Å
• c: 10.5106 ± 0.0015 Å
• α: 90°
• β: 99.527 ± 0.011°
• γ: 90°
• Cell volume: 481.95 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes