Information card for entry 7152113

Structure parameters

• Formula: C10 H8 N2 O
• Calculated formula: C10 H8 N2 O
• SMILES: N#C/C(=C\c1ccccc1)C(=O)N
• Title of publication: Synthesis of functionalized 2,3-dihydroisoxazoles by domino reactions in water and unexpected ring-opening reactions of 2,3-dihydroisoxazoles.
• Authors of publication: Li, Ping; Teng, Bo-Tao; Jin, Fa-Gen; Li, Xin-Sheng; Zhu, Wei-Dong; Xie, Jian-Wu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 244 - 247
• a: 10.3225 ± 0.0007 Å
• b: 11.2447 ± 0.0008 Å
• c: 16.7681 ± 0.0011 Å
• α: 90°
• β: 114.116 ± 0.004°
• γ: 90°
• Cell volume: 1776.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No