Information card for entry 7159697

Structure parameters

• Formula: C18 H15 N O4
• Calculated formula: C18 H15 N O4
• SMILES: O=C1N2C(=C(OC(O)C2)c2ccc(OC)cc2)c2c1cccc2
• Title of publication: Synthesis of fungicidal morpholines and isochromenopyridinones <i>via</i> acid-catalyzed intramolecular reactions of isoindolinones.
• Authors of publication: Liu, Xiaoyu; Sun, Yaru; Hong, Shuang; Ji, Xia; Gao, Wei; Yuan, Haolin; Zhang, Yue; Lei, Bin; Tang, Liangfu; Fan, Zhijin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 120 - 125
• a: 4.6598 ± 0.0003 Å
• b: 12.6674 ± 0.0015 Å
• c: 13.5783 ± 0.0016 Å
• α: 115.794 ± 0.011°
• β: 93.082 ± 0.007°
• γ: 94.546 ± 0.007°
• Cell volume: 715.88 ± 0.15 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.1115
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No