Information card for entry 4303542

Structure parameters

• Common name: (E)-(4-formamidophenyl)acetylacetone
• Chemical name: (E)-3-(4-formamidophenyl)-2,4-pentanedione
• Formula: C12 H13 N O3
• Calculated formula: C12 H13 N O3
• SMILES: O=C(C)/C(=C(\O)C)c1ccc(NC=O)cc1
• Title of publication: Preparation of an Isocyano-β-diketone via its Metal Complexes, by Use of Metal Ions as Protecting Groups
• Authors of publication: Yixun Zhang; Andrew W. Maverick
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10512 - 10518
• a: 14.379 ± 0.003 Å
• b: 10.339 ± 0.002 Å
• c: 14.974 ± 0.004 Å
• α: 90°
• β: 91.296 ± 0.015°
• γ: 90°
• Cell volume: 2225.5 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No