Information card for entry 7218535

Structure parameters

• Formula: C29 H31 N O6
• Calculated formula: C29 H31 N O6
• SMILES: N1(C(=O)[C@H]([C@@H](C2=C1CC(CC2=O)(C)C)c1c(OC)c(OC)ccc1)C(=O)/C=C(O)/C)c1ccccc1.N1(C(=O)[C@@H]([C@H](C2=C1CC(CC2=O)(C)C)c1c(OC)c(OC)ccc1)C(=O)/C=C(O)/C)c1ccccc1
• Title of publication: Highly diastereoselective synthesis of quinoline-2,5-diones and pyrazolo[3,4-b]pyridin-6(7H)-ones under microwave irradiation
• Authors of publication: Jiang, Bo; Liang, Yan-Bo; Kong, Li-Fang; Tu, Xing-Jun; Hao, Wen-Juan; Ye, Qin; Tu, Shu-Jiang
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.1344 ± 0.0012 Å
• b: 9.9005 ± 0.0008 Å
• c: 22.4676 ± 0.0018 Å
• α: 90°
• β: 102.166 ± 0.001°
• γ: 90°
• Cell volume: 2638.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1368
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No