Information card for entry 4025981

Structure parameters

• Formula: C11 H9 Cl N2 O4
• Calculated formula: C11 H9 Cl N2 O4
• SMILES: c1(ccc(cc1C=C1C(C)=N(OC1)=O)Cl)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: 7.6607 ± 0.0003 Å
• b: 7.7335 ± 0.0003 Å
• c: 10.9132 ± 0.0004 Å
• α: 106.496 ± 0.002°
• β: 96.783 ± 0.002°
• γ: 106.6 ± 0.002°
• Cell volume: 579.96 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No