Information card for entry 1542412

Structure parameters

• Formula: C32 H25 N2
• Calculated formula: C32 H25 N2
• SMILES: c1(ccccc1)C1(c2ccccc2)C=C(c2c(C=N1)[nH]c1c2cccc1)c1cc(cc(c1)C)C
• Title of publication: Lewis Acid Catalyzed [4 + 3] Cycloaddition of Propargylic Alcohols with Azides.
• Authors of publication: Han, Ya-Ping; Song, Xian-Rong; Qiu, Yi-Feng; Zhang, Heng-Rui; Li, Lian-Hua; Jin, Dong-Po; Sun, Xiao-Qing; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 940
• a: 10.6146 ± 0.0008 Å
• b: 13.7299 ± 0.0011 Å
• c: 16.5455 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2411.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No