Information card for entry 4025978

Structure parameters

• Formula: C14 H16 N2 O4
• Calculated formula: C14 H16 N2 O4
• SMILES: c1(cccc(c1)[C@H]1[C@H]2CCCCCC2=N(O1)=O)N(=O)=O.c1(cccc(c1)[C@@H]1[C@@H]2CCCCCC2=N(O1)=O)N(=O)=O
• Title of publication: Synthesis of Isoxazoline N-Oxides via [Hydroxy(tosyloxy)iodo]benzene (HTIB)-Mediated Oxidative N-O Coupling
• Authors of publication: Mustafa J. Raihan; Veerababurao Kavala; Pateliya Mujjamil Habib; Qiao-Zhi Guan; Chun-Wei Kuo; Ching-Fa Yao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 424 - 434
• a: 6.313 ± 0.0002 Å
• b: 10.453 ± 0.0003 Å
• c: 20.321 ± 0.0007 Å
• α: 90.038 ± 0.001°
• β: 90.026 ± 0.001°
• γ: 90.037 ± 0.002°
• Cell volume: 1340.98 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0632
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No