Information card for entry 1517914

Structure parameters

• Common name: ethyl 2-(3-isopropylquinolin-2-yl)-2-methyl-3-oxo-3-phenylpropanoate
• Formula: C24 H25 N O3
• Calculated formula: C24 H25 N O3
• SMILES: O=C(C(c1nc2c(cc1C(C)C)cccc2)(C)C(=O)OCC)c1ccccc1
• Title of publication: A Convenient Allenoate-Based Synthesis of 2-Quinolin-2-yl Malonates and β-Ketoesters
• Authors of publication: Selig, Philipp; Raven, William
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5192 - 5195
• a: 7.9543 ± 0.0008 Å
• b: 14.7777 ± 0.0015 Å
• c: 16.5747 ± 0.0017 Å
• α: 90°
• β: 91.073 ± 0.002°
• γ: 90°
• Cell volume: 1948 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No