Information card for entry 1555561

Structure parameters

• Formula: C20 H17 Br N2 O2
• Calculated formula: C20 H17 Br N2 O2
• SMILES: Brc1ccc(cc1)C1N2N(C(=C\c3ccccc3)/C(=O)C1)C(=O)CC2
• Title of publication: Phosphine-Catalyzed [3 + 3]-Domino Cycloaddition of Ynones and Azomethine Imines To Construct Functionalized Hydropyridazine Derivatives.
• Authors of publication: Liang, Ling; Huang, You
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2604 - 2607
• a: 7.7454 ± 0.0002 Å
• b: 10.3627 ± 0.0003 Å
• c: 11.1019 ± 0.0004 Å
• α: 107.48 ± 0.003°
• β: 90.474 ± 0.003°
• γ: 97.723 ± 0.003°
• Cell volume: 841.1 ± 0.05 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 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: 0.028
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No