Information card for entry 7150388

Structure parameters

• Formula: C27 H25 N9 O2
• Calculated formula: C27 H25 N9 O2
• SMILES: c12c(C(=O)N3C(=N2)N(C(=N3)Nc2ccccc2)c2ccc(cc2)C)nnn1c1ccccc1.C(=O)N(C)C
• Title of publication: Iminophosphorane-mediated efficient synthesis of new tricyclic 3,5-dihydro-1,2,3-triazolo[4,5-d]-1,2,4-triazolo[1,5-a]pyrimidin-9-ones.
• Authors of publication: Zhao, Jun-Feng; Xie, Chang; Xu, Sheng-Zhen; Ding, Ming-Wu; Xiao, Wen-Jing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 130 - 134
• a: 12.902 ± 0.003 Å
• b: 12.479 ± 0.003 Å
• c: 15.918 ± 0.004 Å
• α: 90°
• β: 100.206 ± 0.004°
• γ: 90°
• Cell volume: 2522.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1382
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No