Information card for entry 7224477

Structure parameters

• Formula: C18 H24 N4 O5
• Calculated formula: C18 H24 N4 O5
• SMILES: O=C(OC(C)C)N1N(N(N=C(C1)c1ccccc1)C(=O)C)C(=O)OC(C)C
• Title of publication: Direct Access to Non-Aromatic 1,2,3,6-Tetrahydro -1,2,3,4-Tetrazines via [4+2] Cycloaddition of α-Halogeno Hydrazones with Azodicarboxylic Acid Derivatives
• Authors of publication: Zhao, Hongwu; Pang, Hai-Liang; Li, Bo; Tian, Ting; Chen, Xiao-Qin; song, xiuqing; Meng, Wei; Yang, Zhao; Liu, Yue-Yang; Zhao, Yu-Di
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.454 ± 0.005 Å
• b: 21.985 ± 0.009 Å
• c: 8.731 ± 0.004 Å
• α: 90°
• β: 102.524 ± 0.011°
• γ: 90°
• Cell volume: 1958.9 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No