Information card for entry 7226216

Structure parameters

• Formula: C23 H18 Br N3 O2
• Calculated formula: C23 H18 Br N3 O2
• SMILES: Brc1ccc(CC(c2cc3n(ncc4ccccc34)c2C#N)C(=O)OCC)cc1
• 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: 9.234 ± 0.003 Å
• b: 10.079 ± 0.003 Å
• c: 11.771 ± 0.004 Å
• α: 74.328 ± 0.011°
• β: 87.518 ± 0.014°
• γ: 72.598 ± 0.01°
• Cell volume: 1005.7 ± 0.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No