Information card for entry 1503590

Structure parameters

• Formula: C13 H15 Cl N2 O2
• Calculated formula: C13 H15 Cl N2 O2
• SMILES: Clc1ccc(Nc2onc(c2CCCO)C)cc1
• Title of publication: Regioselective synthesis of 3-arylamino- and 5-arylaminoisoxazoles from enaminones.
• Authors of publication: Xiang, Dexuan; Xin, Xiaoqing; Liu, Xu; Zhang, Rui; Yang, Jiming; Dong, Dewen
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 644 - 647
• a: 16.142 ± 0.003 Å
• b: 8.118 ± 0.004 Å
• c: 20.461 ± 0.006 Å
• α: 90°
• β: 97.661 ± 0.006°
• γ: 90°
• Cell volume: 2657.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No