Information card for entry 1560190

Structure parameters

• Formula: C9 H11 N O3
• Calculated formula: C9 H11 N O3
• SMILES: O1[C@H]2[C@H]3C(=NO[C@H]3CCCC2)C1=O.O1[C@@H]2[C@@H]3C(=NO[C@@H]3CCCC2)C1=O
• Title of publication: Acyclic nitronate olefin cycloaddition (ANOC): regio- and stereospecific synthesis of isoxazolines.
• Authors of publication: Ma, Liang; Kou, Luyao; Jin, Feng; Cheng, Xionglve; Tao, Suyan; Jiang, Gangzhong; Bao, Xiaoguang; Wan, Xiaobing
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 774 - 779
• a: 10.2859 ± 0.0006 Å
• b: 10.6455 ± 0.0006 Å
• c: 7.6374 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 836.28 ± 0.09 ų
• Cell temperature: 120.03 K
• Ambient diffraction temperature: 120.03 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No