Information card for entry 7159698

Structure parameters

• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O1c2c(nccc2CC)c2c(C1=O)cccc2
• 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: 6.6228 ± 0.0005 Å
• b: 8.4131 ± 0.0006 Å
• c: 18.9386 ± 0.0013 Å
• α: 90°
• β: 93.381 ± 0.006°
• γ: 90°
• Cell volume: 1053.39 ± 0.13 ų
• Cell temperature: 136.2 ± 0.3 K
• Ambient diffraction temperature: 136.2 ± 0.3 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No