Information card for entry 7226215

Structure parameters

• Formula: C19 H17 N3 O2
• Calculated formula: C19 H17 N3 O2
• SMILES: O=C(OCC)C(c1c(n2ncccc2c1)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: 8.427 ± 0.005 Å
• b: 8.87 ± 0.05 Å
• c: 11.531 ± 0.007 Å
• α: 83.9 ± 0.03°
• β: 89.32 ± 0.03°
• γ: 71.399 ± 0.019°
• Cell volume: 812 ± 5 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No