Information card for entry 4036861

Structure parameters

• Formula: C17 H21 N O4
• Calculated formula: C17 H21 N O4
• SMILES: C1(C(=O)CCCC1)(C(=O)C)C(=C)Cn1cccc1C(=O)OC
• Title of publication: Catalytic Chemo- and Regioselective Coupling of 1,3-Dicarbonyls with N-Heterocyclic Nucleophiles.
• Authors of publication: Kenny, Miles; Kitson, Daniel J.; Franckevičius, Vilius
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5162 - 5172
• a: 6.752 ± 0.0002 Å
• b: 8.3609 ± 0.0002 Å
• c: 13.8172 ± 0.0003 Å
• α: 85.356 ± 0.002°
• β: 85.858 ± 0.002°
• γ: 80.981 ± 0.002°
• Cell volume: 766.44 ± 0.03 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No