Information card for entry 4033091

Structure parameters

• Formula: C15 H11 N O2
• Calculated formula: C15 H11 N O2
• SMILES: N(=O)(=O)C1=C(c2c(cccc2)C1)c1ccccc1
• Title of publication: Rhodium(III)-Catalyzed C-H Activation of Nitrones and Annulative Coupling with Nitroalkenes.
• Authors of publication: Bai, Dachang; Jia, Qingqian; Xu, Teng; Zhang, Qiuqiu; Wu, Fen; Ma, Chaorui; Liu, Bingxian; Chang, Junbiao; Li, Xingwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 18
• Pages of publication: 9877 - 9884
• a: 12.2869 ± 0.0011 Å
• b: 6.2004 ± 0.0005 Å
• c: 15.4191 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1174.68 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No