Information card for entry 7119287

Structure parameters

• Formula: C12 H15 N5 O
• Calculated formula: C12 H15 N5 O
• SMILES: Cc1ccc(cc1)c1nnnn1N1CCOCC1
• Title of publication: [3+2] Cycloaddition of azide with aldehyde hydrazone through an aminyl radical-polar crossover strategy.
• Authors of publication: Wu, Zhongkai; Xu, Pan; Zhou, Nengneng; Duan, Yingqian; Zhang, Muliang; Zhu, Chengjian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1045 - 1047
• a: 12.406 ± 0.009 Å
• b: 5.786 ± 0.004 Å
• c: 34.77 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2496 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No