Information card for entry 4034628

Structure parameters

• Formula: C34 H36 N2 O
• Calculated formula: C34 H36 N2 O
• SMILES: c1(ccccc1)N1C2(C(C(c3ccccc3)=N1)c1ccccc1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C
• Title of publication: [3 + 2] Cycloaddition of para-Quinone Methides with Nitrile Imines: Approach to Spiro-pyrazoline-cyclohexadienones.
• Authors of publication: Su, Yingpeng; Zhao, Yanan; Chang, Bingbing; Zhao, Xiaolong; Zhang, Rong; Liu, Xuan; Huang, Danfeng; Wang, Ke-Hu; Huo, Congde; Hu, Yulai
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6719 - 6728
• a: 14.0004 ± 0.0003 Å
• b: 11.9503 ± 0.0003 Å
• c: 17.5757 ± 0.0004 Å
• α: 90°
• β: 107.37 ± 0.0009°
• γ: 90°
• Cell volume: 2806.47 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No