Information card for entry 2200460

Structure parameters

• Common name: 2-trans-cinnamonyl-acetoacetic acid
• Chemical name: 2-acetyl-3-oxo-5-pentyl-pent-4-enoic acid ethyl ester
• Formula: C15 H16 O4
• Calculated formula: C15 H16 O4
• SMILES: C(=C(C(=O)C)/C(=O)OCC)(O)/C=C/c1ccccc1
• Title of publication: Ethyl 2-<i>trans</i>-cinnamoylacetoacetate
• Authors of publication: Arrieta, Antonio F.; Arvid Mostad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o669 - o671
• a: 21.698 ± 0.004 Å
• b: 7.339 ± 0.0015 Å
• c: 8.638 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.5 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes