Information card for entry 7158622

Structure parameters

• Formula: C31 H30 N2 O3
• Calculated formula: C31 H30 N2 O3
• SMILES: O=C1C2=C(N(C(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccccc2)c2ccc(cc2)C)CC(C1)(C)C.O=C1C2=C(N(C(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccccc2)c2ccc(cc2)C)CC(C1)(C)C
• Title of publication: Phase-transfer catalyzed Michael/ammonolysis cascade reactions of enaminones and olefinic azlactones: a new approach to structurally diverse quinoline-2,5-diones
• Authors of publication: Chen, Lin; Liang, Wei
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.5155 ± 0.0011 Å
• b: 15.442 ± 0.002 Å
• c: 15.19 ± 0.002 Å
• α: 90°
• β: 95.337 ± 0.012°
• γ: 90°
• Cell volume: 2455.9 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No