Information card for entry 7226213

Structure parameters

• Formula: C24 H20 N4 O2
• Calculated formula: C24 H20 N4 O2
• SMILES: O=C(OCC)C(=C1\CC2N(/N=C/c3ccccc23)C1(C#N)C#N)\Cc1ccccc1
• Title of publication: Phosphine-Catalyzed [3+2] Cycloaddition of Phthalazinium Dicyanomethanides with Allenoates: Highly Efficient Synthesis of 1,2,3,10b-Tetrahydropyrrolo[2,1-a]phthalazine Derivatives
• Authors of publication: Guo, Hongchao; Zhou, Leijie; Sun, Zhanhu; Yuan, Chunhao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.285 ± 0.002 Å
• b: 14.466 ± 0.003 Å
• c: 13.528 ± 0.003 Å
• α: 90°
• β: 112.2 ± 0.03°
• γ: 90°
• Cell volume: 2044.7 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No