Information card for entry 1560191

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O1N=C2[C@@H]([C@H]1c1ccccc1C)COC2=O.O1N=C2[C@H]([C@@H]1c1ccccc1C)COC2=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: 12.4596 ± 0.0007 Å
• b: 7.5335 ± 0.0005 Å
• c: 10.8814 ± 0.0007 Å
• α: 90°
• β: 92.749 ± 0.002°
• γ: 90°
• Cell volume: 1020.2 ± 0.11 ų
• Cell temperature: 119.99 K
• Ambient diffraction temperature: 119.99 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1264
• 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