Information card for entry 4037025

Structure parameters

• Formula: C23 H21 N5 O2
• Calculated formula: C23 H21 N5 O2
• SMILES: O=C(OC(C)(C)C)N1N=C(C=C(N2N=Cc3ccccc3C12)C#N)c1ccccc1
• Title of publication: [4 + 3] Cycloaddition of Phthalazinium Dicyanomethanides with Azoalkenes Formed in Situ: Synthesis of Triazepine Derivatives.
• Authors of publication: Yang, Wenjun; Yuan, Chunhao; Liu, Yang; Mao, Biming; Sun, Zhanhu; Guo, Hongchao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 7597 - 7603
• a: 5.458 ± 0.002 Å
• b: 17.775 ± 0.007 Å
• c: 20.714 ± 0.008 Å
• α: 90°
• β: 94.07 ± 0.007°
• γ: 90°
• Cell volume: 2004.5 ± 1.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1044
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No