Information card for entry 7227361

Structure parameters

• Formula: C20 H20 N4 O2
• Calculated formula: C20 H20 N4 O2
• SMILES: N1(c2ccccc2)CCc2ccccc2C1Cc1[nH]nc(c1N(=O)=O)C
• Title of publication: Direct vinylogous oxidative cross-dehydrogenative coupling of 4-nitroisoxazoles with N-aryl tetrahydroisoquinolines in water under air conditions
• Authors of publication: Zhang, Yong; Wei, Biao-Wen; Wang, Wen-Xin; Deng, Lei-Ling; Nie, Long-Jun; Luo, Hai-Qing; Fan, Xiao-Lin
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1229
• a: 6.3993 ± 0.0003 Å
• b: 11.0228 ± 0.0005 Å
• c: 13.8844 ± 0.0009 Å
• α: 106.376 ± 0.005°
• β: 98.689 ± 0.005°
• γ: 106.505 ± 0.003°
• Cell volume: 872.02 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No