Information card for entry 7111881

Structure parameters

• Formula: C16 H11 Br N2 O
• Calculated formula: C16 H9.5 Br N2 O
• SMILES: Brc1cc2N3N(c4ccccc4c2cc1)C(=CC3=O)C
• Title of publication: Palladium-catalyzed double C-H activation: one-pot synthesis of benzo[c]pyrazolo[1,2-a]cinnolin-1-ones from 5-pyrazolones and aryl iodides
• Authors of publication: Zhoulong Fan; Kui Wu; Li Xing; Qizheng Yao; Ao Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1682
• a: 7.4355 ± 0.0004 Å
• b: 20.5015 ± 0.0012 Å
• c: 16.7167 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2548.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No